text:
title = {AB Initio Vibrational Force Fields},
  journal = {Annual Review of Physical Chemistry},
  year = {1984},
  volume = {35},
  pages = {191-213},
  number = {1},
  abstract = {gradients calculation},
  doi = {10.1146/annurev.pc.35.100184.001203},
  eprint = {http://arjournals.annualreviews.org/doi/pdf/10.1146/annurev.pc.35.100184.001203},
  owner = {liufenglai},
  review = {for referring only},
  timestamp = {2009.05.26},
  url = {http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.pc.35.100184.001203}
}

@ARTICLE{handy1984evaluation,
  author = {Handy, N.C. and Schaefer III, H.F.},
  title = {On the evaluation of analytic energy derivatives for correlated wave
	functions},
  journal = {The Journal of Chemical Physics},
  year = {1984},
  volume = {81},
  pages = {5031},
  abstract = {The first paper on the Z-Vector methods, classic},
  owner = {liufenglai},
  timestamp = {2010.07.29}
}

@ARTICLE{jorgensen:334,
  author = {Poul Jorgensen and Jack Simons},
  title = {Ab initio analytical molecular gradients and Hessians},
  journal = {The Journal of Chemical Physics},
  year = {1983},
  volume = {79},
  pages = {334-357},
  number = {1},
  abstract = {gradients calculation},
  doi = {10.1063/1.445528},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Ab_initio_analytical_molecular_gradients_and_hessians.pdf:PDF},
  keywords = {selfconsistent field; configuration interaction; wave functions; electronic
	structure; molecules},
  owner = {liufenglai},
  publisher = {AIP},
  review = {no reading yet. but detailed in mathematical derivation for the derivatives.
	worthy of reading it.},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/79/334/1}
}

@ARTICLE{king:5645,
  author = {Harry F. King and Andrew Komornicki},
  title = {Analytic computation of energy derivatives. Relationships among partial
	derivatives of a variationally determined function},
  journal = {The Journal of Chemical Physics},
  year = {1986},
  volume = {84},
  pages = {5645-5650},
  number = {10},
  abstract = {gradients calculation},
  doi = {10.1063/1.449924},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/King_Komornicki_JCP_1986_84_5645.pdf:PDF},
  keywords = {SERIES EXPANSION; PERTURBATION THEORY; WAVE FUNCTIONS; VARIATIONAL
	METHODS; ELECTRONIC STRUCTURE; MOLECULES},
  owner = {liufenglai},
  publisher = {AIP},
  review = {present clear derivation of general form of higher oder of derivatives
	with respect to the geometry},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/84/5645/1}
}

@ARTICLE{korambath2002parallelization,
  author = {Korambath, P.P. and Kong, J. and Furlani, T.R. and Head-Gordon, M.},
  title = {Parallelization of analytical Hartree Fock and density functional
	theory Hessian calculations. Part I: parallelization of coupled-perturbed
	Hartree Fock equations},
  journal = {Molecular Physics},
  year = {2002},
  volume = {100},
  pages = {1755--1761},
  number = {11},
  doi = {10.1080/00268970110109466},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/korambath-parallel-02.pdf:PDF},
  owner = {liufenglai},
  publisher = {Taylor \& Francis},
  timestamp = {2010.10.26}
}

@ARTICLE{meyer:2109,
  author = {W. Meyer and P. Pulay},
  title = {Near Hartree---Fock Calculations of the Force Constants and Dipole
	Moment Derivatives in Methane},
  journal = {The Journal of Chemical Physics},
  year = {1972},
  volume = {56},
  pages = {2109-2116},
  number = {5},
  abstract = {gradients calculation},
  doi = {10.1063/1.1677506},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Meyer_Pulay_Gradient_JCP_1972_56.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {this paper can be seen as some "response" to the Bishop's paper in
	1970. it contains some clear demonstration for the concepts of force
	method},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/56/2109/1}
}

@ARTICLE{pople1979derivative,
  author = {Pople, JA and Krishnan, R. and Schlegel, HB and Binkley, JS},
  title = {Derivative studies in hartree-fock and moller-plesset theories},
  journal = {International Journal of Quantum Chemistry},
  year = {1979},
  volume = {16},
  pages = {225--241},
  number = {S13},
  doi = {10.1002/qua.560160825},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/gradient_HF_and_MP2_Pople_1979.pdf:PDF},
  owner = {liufenglai},
  publisher = {John Wiley \& Sons},
  timestamp = {2010.10.25}
}

@INCOLLECTION{Pulay5,
  author = {Peter Pulay},
  title = {Direct Use of The Gradient for Investigating Molecular Energy Surfaces},
  booktitle = {Applications of Electronic Structure Theory},
  publisher = {PLENUM PRESS. NEW YORK AND LONDON},
  year = {1977},
  editor = {Henry F. Schaefer III},
  volume = {4},
  abstract = {gradients calculation},
  owner = {liufenglai},
  review = {Very important materials in the Force calculation. clear in concepts
	as well as mathematical derivations},
  timestamp = {2009.05.26}
}

@INCOLLECTION{Pulay4,
  author = {Peter Pulay},
  title = {Analytical Derivative Methods in Quantum Chemistry},
  booktitle = {ab initio Methods in Quantum Chemistry},
  publisher = {John Wiley and Sons},
  year = {1987},
  editor = {K. P. Lawley},
  volume = {69},
  abstract = {gradients calculation},
  owner = {liufenglai},
  review = {this article is good at presenting the abstract form of gradient calculation
	expression. however, the details is not easy to understand. should
	reading more papers to get further information.},
  timestamp = {2009.05.26}
}

@ARTICLE{pulay:5043,
  author = {Peter Pulay},
  title = {Second and third derivatives of variational energy expressions: Application
	to multiconfigurational self-consistent field wave functions},
  journal = {The Journal of Chemical Physics},
  year = {1983},
  volume = {78},
  pages = {5043-5051},
  number = {8},
  abstract = {gradients calculation},
  doi = {10.1063/1.445372},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Pulay_JCP_1983_78_5043.pdf:PDF},
  keywords = {wave functions; selfconsistent field; configuration interaction; electronic
	structure; molecular models},
  owner = {liufenglai},
  publisher = {AIP},
  review = {for referring only},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/78/5043/1}
}

@ARTICLE{Pulay6,
  author = {Peter Pulay},
  title = {An efficient ab initio gradient program},
  journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling
	(Theoretica Chimica Acta)},
  year = {1979},
  volume = {50},
  pages = {299-312},
  number = {4},
  abstract = {gradients calculation},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/AB_gradient_Pulay_THEORET_CHIM_ACTA_1979.pdf:PDF},
  owner = {liufenglai},
  review = {no reading yet. but may be helpful in understanding the computer realization
	details.},
  timestamp = {2009.05.26},
  url = {http://www.springerlink.com/content/n7433m58h1163521/}
}

@ARTICLE{Pulay3,
  author = {Pulay, P.},
  title = {Ab initio calculation of force constants and equilibrium geometries
	in polyatomic molecules II. Force constants of water},
  journal = {Molecular Physics},
  year = {1970},
  volume = {18},
  pages = {473--480},
  number = {4},
  abstract = {gradients calculation},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Force_pulay_1970_2.pdf:PDF},
  owner = {liufenglai},
  publisher = {Taylor \& Francis},
  review = {The first paper to setting up the Force calculation},
  timestamp = {2009.05.26},
  url = {http://www.informaworld.com/10.1080/00268977000100541}
}

@ARTICLE{Pulay2,
  author = {Pulay, P.},
  title = {Ab initio calculation of force constants and equilibrium geometries
	in polyatomic molecules. I. Theory},
  journal = {Molecular Physics},
  year = {1969},
  volume = {17},
  pages = {197-204},
  number = {2},
  abstract = {gradients calculation},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Force_pulay_1970_1.pdf:PDF},
  owner = {liufenglai},
  publisher = {Taylor \& Francis},
  review = {The first paper to setting up the Force calculation},
  timestamp = {2009.05.26},
  url = {http://www.informaworld.com/10.1080/00268970110088884}
}

@BOOK{New_Dimension_for_Derivatives_Calculation,
  title = {A New Dimension to Quantum Chemistry: Analytic Derivative Methods
	in Ab Initio Molecular Electronic Structure Theory},
  publisher = {Oxford University Press, USA},
  year = {1994},
  author = {Yukio Yamaguchi and John D. Goddard and Yoshihiro Osamura and Henry
	Schaefer III},
  abstract = {gradients calculation},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/Yamaguchi-QuantumChemistry.pdf:PDF},
  owner = {liufenglai},
  review = {very important, perhaps the most important book in this field. full
	of mathematical derivations, and cover all the aspects in the derivative
	calculation field. should be read carefully.},
  timestamp = {2009.05.26}
}

% This file was created with JabRef 2.7b.
% Encoding: ISO8859_1

@ARTICLE{coldprism,
  author = {Adams, T.R. and Adamson, R.D. and Gill, P.M.W.},
  title = {A tensor approach to two-electron matrix elements},
  journal = {Journal of Chemical Physics},
  year = {1997},
  volume = {107},
  pages = {124--131},
  number = {1},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/coldprism.pdf:PDF},
  owner = {liufenglai},
  publisher = {[New York, etc.]: American Institute of Physics.},
  timestamp = {2011.04.26}
}

@ARTICLE{aquilante2007unbiased,
  author = {Aquilante, F. and Lindh, R. and Pedersen, T.B.},
  title = {Unbiased auxiliary basis sets for accurate two-electron integralapproximations},
  journal = {The Journal of chemical physics},
  year = {2007},
  volume = {127},
  pages = {114107},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/molcas_Cholesky_2.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.26}
}

@ARTICLE{aquilante2007low,
  author = {Aquilante, F. and Pedersen, T.B. and Lindh, R.},
  title = {Low-cost evaluation of the exchange Fock matrix from Cholesky anddensity
	fitting representations of the electron repulsion integrals},
  journal = {The Journal of chemical physics},
  year = {2007},
  volume = {126},
  pages = {194106},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/molcas_Cholesky_1.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.25}
}

@ARTICLE{SFBoys1950,
  author = {Boys, S. F.},
  title = {Electronic Wave Functions. I. A General Method of Calculation for
	the Stationary States of Any Molecular System},
  journal = {Proceedings of the Royal Society of London. Series A, Mathematical
	and Physical Sciences},
  year = {1950},
  volume = {200},
  pages = {pp. 542-554},
  number = {1063},
  abstract = {This communication deals with the general theory of obtaining numerical
	electronic wave functions for the stationary states of atoms and
	molecules. It is shown that by taking Gaussian functions, and functions
	derived from these by differentiation with respect to the parameters,
	complete systems of functions can be constructed appropriate to any
	molecular problem, and that all the necessary integrals can be explicitly
	evaluated. These can be used in connexion with the molecular orbital
	method, or localized bond method, or the general method of treating
	linear combinations of many Slater determinants by the variational
	procedure. This general method of obtaining a sequence of solutions
	converging to the accurate solution is examined. It is shown that
	the only obstacle to the evaluation of wave functions of any required
	degree of accuracy is the labour of computation. A modification of
	the general method applicable to atoms is discussed and considered
	to be extremely practicable.},
  copyright = {Copyright © 1950 The Royal Society},
  issn = {00804630},
  owner = {fenglai},
  publisher = {The Royal Society},
  timestamp = {2011.11.10},
  url = {http://www.jstor.org/stable/98423}
}

@ARTICLE{burant1996linear,
  author = {Burant, John C and Scuseria, Gustavo E and Frisch, Michael J},
  title = {A linear scaling method for Hartree--Fock exchange calculations of
	large molecules},
  journal = {The Journal of chemical physics},
  year = {1996},
  volume = {105},
  pages = {8969},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/JChemPhys_105_8969.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.05.09},
  url = {http://jcp.aip.org/resource/1/jcpsa6/v105/i19/p8969_s1?ver=pdfcov}
}

@ARTICLE{clementi1972computation,
  author = {Clementi, E.},
  title = {Computation of large molecules with the Hartree-Fock model},
  journal = {Proceedings of the National Academy of Sciences},
  year = {1972},
  volume = {69},
  pages = {2942},
  number = {10},
  owner = {fenglai},
  publisher = {National Acad Sciences},
  timestamp = {2011.11.15}
}

@ARTICLE{clementi1969study,
  author = {Clementi, E. and Andre, JM and Andr{\'e}, M.C. and Klint, D. and
	Hahn, D.},
  title = {Study of the electronic structure of molecules. X},
  journal = {Acta physica Academiae Scientiarum Hungaricae},
  year = {1969},
  volume = {27},
  pages = {493--521},
  number = {1},
  owner = {fenglai},
  publisher = {Springer},
  timestamp = {2011.11.16}
}

@ARTICLE{dunlap2000robust,
  author = {Dunlap, BI},
  title = {Robust and variational fitting: Removing the four-center integralsfrom
	center stage in quantum chemistry},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2000},
  volume = {529},
  pages = {37--40},
  number = {1-3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/ri_fitting_accuracy.pdf:PDF},
  issn = {0166-1280},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.04.26}
}

@ARTICLE{dupuis2001rys,
  author = {Dupuis, M. and Marquez, A.},
  title = {The Rys quadrature revisited: A novel formulation for the efficient
	computation of electron repulsion integrals over Gaussian functions},
  journal = {The Journal of Chemical Physics},
  year = {2001},
  volume = {114},
  pages = {2067--2078},
  number = {5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Dupuis_rys_2001.pdf:PDF},
  owner = {fenglai},
  publisher = {American Institute of Physics},
  timestamp = {2012.12.04}
}

@ARTICLE{DRK1976JCP,
  author = {Dupuis, M. and Rys, J. and King, H.F.},
  title = {Evaluation of molecular integrals over Gaussian basis functions},
  journal = {The Journal of Chemical Physics},
  year = {1976},
  volume = {65},
  pages = {111},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Int_with_rys_JChemPhys_65_111_1976.pdf:PDF},
  owner = {fenglai},
  timestamp = {2011.11.15}
}

@ARTICLE{eichkorn1995auxiliary,
  author = {Eichkorn, Karin and Treutler, Oliver and {\"O}hm, Holger and H{\"a}ser,
	Marco and Ahlrichs, Reinhart},
  title = {Auxiliary basis sets to approximate Coulomb potentials},
  journal = {Chemical Physics Letters},
  year = {1995},
  volume = {240},
  pages = {283--290},
  number = {4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/aux_basis_approximate_coulomb_potential.pdf:PDF},
  owner = {fenglai},
  publisher = {Elsevier},
  timestamp = {2013.05.15}
}

@ARTICLE{eichkorn1997auxiliary,
  author = {Eichkorn, Karin and Weigend, Florian and Treutler, Oliver and Ahlrichs,
	Reinhart},
  title = {Auxiliary basis sets for main row atoms and transition metals and
	their use to approximate Coulomb potentials},
  journal = {Theoretical Chemistry Accounts},
  year = {1997},
  volume = {97},
  pages = {119--124},
  number = {1-4},
  publisher = {Springer}
}

@ELECTRONIC{Fundamentals_Molecular_Integrals_Evaluation,
  author = {Justin T. Fermann and Edward F. Valeev},
  title = {Fundamentals of Molecular Integrals Evaluation},
  language = {English},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/ints.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.05.22}
}

@ARTICLE{frisch1993improved,
  author = {Frisch Benny, G. and Michael, J. and Gill Douglas, J. and Peter,
	MW},
  title = {An improved criterion for evaluating the efficiency of two-electron
	integral algorithms},
  journal = {Chemical physics letters},
  year = {1993},
  volume = {206},
  pages = {225--228},
  number = {1-4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/critiria_ERI.pdf:PDF},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.04.26}
}

@ARTICLE{gill1994molecular,
  author = {Gill, P.M.W.},
  title = {Molecular integrals over Gaussian basis functions},
  journal = {Advances in quantum chemistry},
  year = {1994},
  volume = {25},
  pages = {141--205},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/peterERIREVIEW.pdf:PDF},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.04.26}
}

@ARTICLE{gill1990efficient,
  author = {Gill, P.M.W. and Head-Gordon, M. and Pople, J.A.},
  title = {Efficient computation of two-electron-repulsion integrals and their
	nth-order derivatives using contracted gaussian basis sets},
  journal = {Journal of Physical Chemistry},
  year = {1990},
  volume = {94},
  pages = {5564--5572},
  number = {14},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/ERI_PETER_MARTIN_1990.pdf:PDF},
  owner = {liufenglai},
  publisher = {ACS Publications},
  timestamp = {2011.04.26}
}

@ARTICLE{gill1989efficient,
  author = {Gill, P.M.W. and Head-Gordon, M. and Pople, J.A.},
  title = {An efficient algorithm for the generation of two-electron repulsion
	integrals over gaussian basis functions},
  journal = {International Journal of Quantum Chemistry},
  year = {1989},
  volume = {36},
  pages = {269--280},
  number = {S23},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/ERI_PETER_MARTIN_1989.pdf:PDF},
  owner = {liufenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.04.26}
}

@ARTICLE{gill1991two,
  author = {Gill, P.M.W. and Johnson, B.G. and Pople, J.A.},
  title = {Two-electron repulsion integrals over Gaussian s functions},
  journal = {International journal of quantum chemistry},
  year = {1991},
  volume = {40},
  pages = {745--752},
  number = {6},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/S_ERI_evaluation.pdf:PDF},
  owner = {liufenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.04.26}
}

@ARTICLE{PRISM,
  author = {Gill, P.M.W. and Pople, J.A.},
  title = {The prism algorithm for two-electron integrals},
  journal = {International journal of quantum chemistry},
  year = {1991},
  volume = {40},
  pages = {753--772},
  number = {6},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/PRISM.pdf:PDF},
  issn = {1097-461X},
  owner = {liufenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.04.25}
}

@ARTICLE{new_hrr_Schaefer,
  author = {Hamilton, T.P. and Schaefer, H.F.},
  title = {New variations in two-electron integral evaluation in the context
	of direct SCF procedures},
  journal = {Chemical physics},
  year = {1991},
  volume = {150},
  pages = {163-171},
  number = {2},
  doi = {10.1016/0301-0104(91)80126-3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Henry_Schaefer_New_HRR.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2012.01.31},
  url = {http://www.sciencedirect.com/science/article/pii/0301010491801263}
}

@ARTICLE{HGP,
  author = {Head-Gordon, M. and Pople, J.A.},
  title = {A method for two-electron Gaussian integral and integral derivativeevaluation
	using recurrence relations},
  journal = {The Journal of chemical physics},
  year = {1988},
  volume = {89},
  pages = {5777},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/HGP.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.26}
}

@ARTICLE{hegarty1983integral,
  author = {Hegarty, D. and Van Der Velde, G.},
  title = {Integral evaluation algorithms and their implementation},
  journal = {International Journal of Quantum Chemistry},
  year = {1983},
  volume = {23},
  pages = {1135--1153},
  number = {4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Dermot_IJQC_1983.pdf:PDF},
  owner = {liufenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.11.11}
}

@ARTICLE{johnson1993efficient,
  author = {Johnson, B.G. and Gill, P.M.W. and Pople, J. and others},
  title = {The efficient transformation of (m0| n0) to (ab| cd) two-electron
	repulsion integrals},
  journal = {Chemical physics letters},
  year = {1993},
  volume = {206},
  pages = {229--238},
  number = {1-4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/PETERHGP.pdf:PDF},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.04.26}
}

@ARTICLE{johnson2004exact,
  author = {Johnson, Benny G and Gill, Peter MW and Pople, John A},
  title = {Exact and approximate solutions to the one-center McMurchie--Davidson
	tree-search problem},
  journal = {International journal of quantum chemistry},
  year = {2004},
  volume = {40},
  pages = {809--827},
  number = {6},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Johnson_MDtree_1991.pdf:PDF},
  owner = {fenglai},
  publisher = {Wiley Online Library},
  timestamp = {2013.02.14}
}

@ARTICLE{DRK1976JCOMP,
  author = {King, H.F. and Dupuis, M.},
  title = {Numerical integration using Rys polynomials},
  journal = {Journal of Computational Physics},
  year = {1976},
  volume = {21},
  pages = {144--165},
  number = {2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Numerical_int_using_rys_polynomials_1976_JCP.pdf:PDF},
  owner = {fenglai},
  publisher = {Elsevier},
  timestamp = {2011.11.16}
}

@ARTICLE{koch2003reduced,
  author = {Koch, H. and de Mer{\'a}s, A.S. and Pedersen, T.B.},
  title = {Reduced scaling in electronic structure calculations using Choleskydecompositions},
  journal = {The Journal of chemical physics},
  year = {2003},
  volume = {118},
  pages = {9481},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Cholesky1.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.25}
}

@ARTICLE{lindh1991reduced,
  author = {Lindh, R. and Ryu, U. and Liu, B.},
  title = {The reduced multiplication scheme of the Rys quadrature and new recurrence
	relations for auxiliary function based two-electron integral evaluation},
  journal = {The Journal of chemical physics},
  year = {1991},
  volume = {95},
  pages = {5889},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/lindh_1991.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.11.10}
}

@ARTICLE{manby2001poisson,
  author = {Manby, FR and Knowles, P.J. and Lloyd, AW},
  title = {The Poisson equation in density fitting for the Kohn-Sham Coulomb
	problem},
  journal = {Journal of chemical physics},
  year = {2001},
  volume = {115},
  pages = {9144--9148},
  number = {20},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Poisson_fitting_Manby_JCP_2001.pdf:PDF},
  owner = {fenglai},
  publisher = {American Institute of Physics},
  timestamp = {2012.12.05}
}

@ARTICLE{MD,
  author = {McMurchie, L.E. and Davidson, E.R.},
  title = {One-and two-electron integrals over Cartesian Gaussian functions},
  journal = {Journal of Computational Physics},
  year = {1978},
  volume = {26},
  pages = {218--231},
  number = {2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/MD.pdf:PDF},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.11.10}
}

@ARTICLE{OS1988,
  author = {Obara, S. and Saika, A.},
  title = {General recurrence formulas for molecular integrals over Cartesian
	Gaussian functions},
  journal = {The Journal of chemical physics},
  year = {1988},
  volume = {89},
  pages = {1540},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/OS_1988.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.11.10}
}

@ARTICLE{OS1986,
  author = {Obara, S. and Saika, A.},
  title = {Efficient recursive computation of molecular integrals over Cartesian
	Gaussian functions},
  journal = {The Journal of chemical physics},
  year = {1986},
  volume = {84},
  pages = {3963},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/OS_1986.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.11.10}
}

@ARTICLE{ochsenfeld1998linear,
  author = {Ochsenfeld, Christian and White, Christopher A and Head-Gordon, Martin},
  title = {Linear and sublinear scaling formation of Hartree--Fock-type exchange
	matrices},
  journal = {The Journal of chemical physics},
  year = {1998},
  volume = {109},
  pages = {1663},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/JChemPhys_109_1663.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.05.08},
  url = {http://jcp.aip.org/resource/1/jcpsa6/v109/i5/p1663_s1?ver=pdfcov}
}

@ARTICLE{PH,
  author = {Pople, J.A. and Hehre, W.J.},
  title = {Computation of electron repulsion integrals involving contracted
	Gaussian basis functions},
  journal = {Journal of Computational Physics},
  year = {1978},
  volume = {27},
  pages = {161--168},
  number = {2},
  owner = {fenglai},
  publisher = {Elsevier},
  timestamp = {2011.11.16}
}

@ARTICLE{perez1996concise,
  author = {P{\'e}rez-Jord{\'a}, Jos{\'e} M and Yang, Weitao},
  title = {A concise redefinition of the solid spherical harmonics and its use
	in fast multipole methods},
  journal = {The Journal of chemical physics},
  year = {1996},
  volume = {104},
  pages = {8003},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/Yang fmm solid harmonics jcp 1996.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.02.15}
}

@ARTICLE{ren2012resolution,
  author = {Ren, Xinguo and Rinke, Patrick and Blum, Volker and Wieferink, J{\"u}rgen
	and Tkatchenko, Alexandre and Sanfilippo, Andrea and Reuter, Karsten
	and Scheffler, Matthias},
  title = {Resolution-of-identity approach to Hartree-Fock, hybrid density functionals,
	RPA, MP2 and GW with numeric atom-centered orbital basis functions},
  journal = {New Journal of Physics},
  year = {2012},
  volume = {14},
  pages = {053020},
  number = {5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/ri_hf_dft_rpa.pdf:PDF},
  owner = {fenglai},
  publisher = {IOP Publishing},
  timestamp = {2013.05.14}
}

@ARTICLE{DRK1983JCOMP,
  author = {Rys, J. and Dupuis, M. and King, H.F.},
  title = {Computation of electron repulsion integrals using the Rys quadrature
	method},
  journal = {Journal of computational chemistry},
  year = {1983},
  volume = {4},
  pages = {154--157},
  number = {2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/rys_int_1983_JCP.pdf:PDF},
  owner = {fenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.11.16}
}

@ARTICLE{JCC:JCC540140107,
  author = {Ryu, Ungsik and Kim, Myeongcheol and Lee, Yoon Sup},
  title = {Optimal use of the recurrence relations for the evaluation of molecular
	integrals over Cartesian Gaussian basis functions},
  journal = {Journal of Computational Chemistry},
  year = {1993},
  volume = {14},
  pages = {30--36},
  number = {1},
  doi = {10.1002/jcc.540140107},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/93979.pdf:PDF},
  issn = {1096-987X},
  owner = {fenglai},
  publisher = {John Wiley \& Sons, Inc.},
  timestamp = {2013.10.08},
  url = {http://dx.doi.org/10.1002/jcc.540140107}
}

@ARTICLE{ryu1991efficient,
  author = {Ryu, Ungsik and Lee, Yoon Sup and Lindh, Roland},
  title = {An efficient method of implementing the horizontal recurrence relation
	in the evaluation of electron repulsion integrals using Cartesian
	Gaussian functios},
  journal = {Chemical physics letters},
  year = {1991},
  volume = {185},
  pages = {562--568},
  number = {5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/93758.pdf:PDF},
  owner = {fenglai},
  publisher = {Elsevier},
  timestamp = {2013.10.06}
}

@ARTICLE{HB1989,
  author = {Schlegel, H.B.},
  title = {Analytical second derivatives of two electron integrals over s and
	p Cartesian Gaussians},
  journal = {The Journal of Chemical Physics},
  year = {1989},
  volume = {90},
  pages = {5630},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/HB_1989.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.11.10}
}

@ARTICLE{HB1982,
  author = {Schlegel, H.B.},
  title = {An efficient algorithm for calculating ab initio energy gradients
	using s, p Cartesian Gaussians},
  journal = {The Journal of Chemical Physics},
  year = {1982},
  volume = {77},
  pages = {3676},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/HB_1982.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.11.10}
}

@ARTICLE{QUA:QUA560540202,
  author = {Schlegel, H. Bernhard and Frisch, Michael J.},
  title = {Transformation between Cartesian and pure spherical harmonic Gaussians},
  journal = {International Journal of Quantum Chemistry},
  year = {1995},
  volume = {54},
  pages = {83--87},
  number = {2},
  doi = {10.1002/qua.560540202},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/transformation_from_cartesian_to_pure.pdf:PDF},
  issn = {1097-461X},
  owner = {liufenglai},
  publisher = {John Wiley and Sons, Inc.},
  timestamp = {2011.04.26},
  url = {http://dx.doi.org/10.1002/qua.560540202}
}

@ARTICLE{schwegler1996linear,
  author = {Schwegler, Eric and Challacombe, Matt},
  title = {Linear scaling computation of the Hartree--Fock exchange matrix},
  journal = {The Journal of chemical physics},
  year = {1996},
  volume = {105},
  pages = {2726},
  doi = {10.1063/1.472135},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/JChemPhys_105_2726.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.05.10},
  url = {http://jcp.aip.org/resource/1/jcpsa6/v105/i7/p2726_s1?ver=pdfcov}
}

@INCOLLECTION{1963_int_algorithm,
  author = {Shavitt, I.},
  title = {The Gaussian Function in Calculations of Statistical Mechanics and
	Quantum Mechanics},
  booktitle = {Methods in computational physics},
  publisher = {Academic Press},
  year = {1963},
  editor = {Alder B. Fernbach S. and Rotenberg M.},
  volume = {2},
  pages = {1},
  owner = {fenglai},
  timestamp = {2011.11.15}
}

@ARTICLE{weigend2002fully,
  author = {Weigend, Florian},
  title = {A fully direct RI-HF algorithm: Implementation, optimised auxiliary
	basis sets, demonstration of accuracy and efficiency},
  journal = {Physical Chemistry Chemical Physics},
  year = {2002},
  volume = {4},
  pages = {4285--4291},
  number = {18},
  publisher = {Royal Society of Chemistry}
}

@ARTICLE{yasuda2008two,
  author = {Yasuda, K.},
  title = {Two-electron integral evaluation on the graphics processor unit},
  journal = {Journal of Computational Chemistry},
  year = {2008},
  volume = {29},
  pages = {334--342},
  number = {3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/integral/TwoEle_GPU_1.pdf:PDF},
  issn = {1096-987X},
  owner = {liufenglai},
  publisher = {Wiley Online Library},
  timestamp = {2011.04.26}
}

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@BOOK{Kincaid_2002_numerical_analysis,
  title = {Numerical analysis: mathematics of scientific computing},
  publisher = {Amer Mathematical Society},
  year = {2002},
  editor = {NONE},
  author = {Kincaid, David Ronald and Cheney, Elliott Ward},
  file = {:mine/my_literature/math/numerical math/Kincaid D., Cheney W. Numerical analysis (1991)(T)(ISBN 0534130143)(701s).djvu:Djvu},
  owner = {fenglai},
  timestamp = {2013.02.13}
}

@BOOK{numerical_recipes,
  title = {Numerical recipes 3rd edition: The art of scientific computing},
  publisher = {Cambridge University Press},
  year = {2007},
  editor = {NONE},
  author = {Press, William H and Teukolsky, Saul A and Vetterling, William T
	and Flannery, Brian P},
  file = {:mine/my_literature/math/numerical math/Numerical Recipes The Art of Scientific Computing 3rd by William H. Press, Cambridge University Press 0521880688 2007.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.02.13}
}

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% Encoding: UTF-8

@ARTICLE{Bartlett_Annu_Rev_Phy_Chem_1981_32,
  author = {Bartlett, R J},
  title = {Many-Body Perturbation Theory and Coupled Cluster Theory for Electron
	Correlation in Molecules},
  journal = {Annual Review of Physical Chemistry},
  year = {1981},
  volume = {32},
  pages = {359-401},
  number = {1},
  abstract = {MBPT and CC},
  doi = {10.1146/annurev.pc.32.100181.002043},
  eprint = {http://arjournals.annualreviews.org/doi/pdf/10.1146/annurev.pc.32.100181.002043},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/Many_Body_Perturbation_and_CC_Theory_Review_Bartlett_Annual_Review_of_Physical_Chemistry_1981_32.pdf:PDF},
  owner = {liufenglai},
  review = {Review. highly cited, for the future reading},
  timestamp = {2009.05.27},
  url = {http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.pc.32.100181.002043}
}

@ARTICLE{RevModPhys.79.291,
  author = {Bartlett, Rodney J. and Musial, Monika},
  title = {Coupled-cluster theory in quantum chemistry},
  journal = {Rev. Mod. Phys.},
  year = {2007},
  volume = {79},
  pages = {291--352},
  number = {1},
  month = {Feb},
  doi = {10.1103/RevModPhys.79.291},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/CC_review.pdf:PDF},
  numpages = {61},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.26}
}

@ARTICLE{maurice1999analytical,
  author = {Maurice, D. and Head-Gordon, M.},
  title = {Analytical second derivatives for excited electronic states using
	the single excitation configuration interaction method: theory and
	application to benzo [a] pyrene and chalcone},
  journal = {Molecular Physics},
  year = {1999},
  volume = {96},
  pages = {1533--1541},
  number = {10},
  doi = {10.1080/00268979909483096},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/maurice_cis_hess_99.pdf:PDF},
  owner = {liufenglai},
  publisher = {Taylor \& Francis},
  timestamp = {2010.10.25}
}

@PHDTHESIS{Maurice_phdthesis,
  author = {David Ronald Maurice},
  title = {Single Electron Theories of Excited States},
  school = {University of California, Berkeley},
  year = {1998},
  abstract = {CIS and gradient},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/maurice.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.06.11}
}

@ARTICLE{young_ming_Rhee_20_molecules,
  author = {Rhee, Young Min and Casanova, David and Head-Gordon, Martin},
  title = {Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation
	Corrections to Single Excitation Configuration Interaction for Excited
	State Structures and Excitation Energies with Application to the
	Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene},
  journal = {The Journal of Physical Chemistry A},
  year = {2009},
  volume = {113},
  pages = {10564-10576},
  number = {39},
  note = {PMID: 19736963},
  abstract = { The quasi-degenerate scaled opposite spin perturbation correction
	to single excitation configuration interaction (SOS-CIS(D0)) is a
	promising electronic structure method that can describe electronically
	excited states of sizable molecular systems. In this article, we
	report an assessment of the performance of SOS-CIS(D0) for adiabatic
	electronic transition energies and excited state equilibrium geometries
	for various small molecules. These tests allow optimization of the
	empirical scaling parameter in SOS-CIS(D0), and it is shown that
	one universal scaling parameter (chosen as 1.4) can satisfactorily
	reproduce the experimental results for all the tested molecules.
	The method is then applied to examine the large Stokes shift observed
	with a dihydrosilaphenanthrene derivative. The main features of the
	experimental absorption and emission spectra of this molecule are
	well reproduced by SOS-CIS(D0). },
  doi = {10.1021/jp903659u},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp903659u},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/Young_Min_Rhee_20_molecules_training_set_for_excitation.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.24},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp903659u}
}

@ELECTRONIC{CIS_David_Sherrill_note,
  author = {C. David Sherrill},
  month = {September},
  year = {1996},
  title = {Derivation of the Configuration Interaction Singles (CIS) Method
	for Various Single Determinant References and Extensions to Include
	Selected Double Substitutions (XCIS)},
  language = {English},
  url = {http://vergil.chemistry.gatech.edu/notes/},
  file = {:mine/my_literature/chemistry/quantum_chemistry/post_HF/cis.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.07.23}
}

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@ARTICLE{PhysRev.118.167,
  author = {Allen, Leland C.},
  title = {Hartree-Fock Equations with a Perturbing Field},
  journal = {Phys. Rev.},
  year = {1960},
  volume = {118},
  pages = {167--175},
  number = {1},
  month = {Apr},
  abstract = {CPHF},
  doi = {10.1103/PhysRev.118.167},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Hatree_Fock_Equation_With_Perturbation_filed_Leland_Allen_Phys_Rev_1960_118.pdf:PDF},
  numpages = {8},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {very important paper for referring to derive the CPHF equation},
  timestamp = {2009.05.27}
}

@ARTICLE{Dalgarno_Proc_Roy_Soc_London_1966_291,
  author = {Dalgarno, A. and Victor, G. A.},
  title = {The Time-Dependent Coupled Hartree-Fock Approximation},
  journal = {Proceedings of the Royal Society of London. Series A, Mathematical
	and Physical Sciences},
  year = {1966},
  volume = {291},
  pages = {291--295},
  number = {1425},
  abstract = {A coupled Hartree-Fock approximation for describing the effects of
	time-dependent perturbations on many-electron systems is presented.
	It is applied to the calculation of the frequency-dependent refractive
	index of helium gas with results that differ by between 4 and 8%
	from the accurate values obtained by a refined variational calculation.},
  copyright = {Copyright 1966 The Royal Society},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/The_Time-Dependent_Coupled_Hartree-Fock_Approximation_Proc_Roy_Soc_Lon_A_Dalgarno_Victor_291.pdf:PDF},
  issn = {00804630},
  jstor_articletype = {primary_article},
  jstor_formatteddate = {Apr. 5, 1966},
  owner = {liufenglai},
  publisher = {The Royal Society},
  review = {TDHF original paper},
  timestamp = {2009.05.27},
  url = {http://www.jstor.org/stable/2415503}
}

@ARTICLE{diercksen:3554,
  author = {G. Diercksen and R. McWeeny},
  title = {Self-Consistent Perturbation Theory. I. General Formulation and Some
	Applications},
  journal = {The Journal of Chemical Physics},
  year = {1966},
  volume = {44},
  pages = {3554-3560},
  number = {9},
  abstract = {The self-consistent perturbation theory developed in an earlier paper
	is formulated more explicitly and applied to various types of perturbation:
	(i) one-element change of the one-electron Hamiltonian matrix (i.e.,
	of Coulomb or resonance integral), (ii) uniform electric field, (iii)
	point charge near the system. The applications are to pi-electron
	systems, where the results have considerable chemical interest.},
  doi = {10.1063/1.1727264},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Self_Consistent_Perturbation_Theory_General_Formulation_and_some_Applications_McWeeny_JCP_1966_44.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {CPHF},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/44/3554/1}
}

@ARTICLE{gerratt:1719,
  author = {J. Gerratt and I. M. Mills},
  title = {Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed
	Hartree--Fock Calculations. I},
  journal = {The Journal of Chemical Physics},
  year = {1968},
  volume = {49},
  pages = {1719-1729},
  number = {4},
  abstract = {General expressions for the force constants and dipole-moment derivatives
	of molecules are derived, and the problems arising in their practical
	application are reviewed. Great emphasis is placed on the use of
	the Hartree–Fock function as an approximate wavefunction, and a number
	of its properties are discussed and re-emphasised. The main content
	of this paper is the development of a perturbed Hartree–Fock theory
	that makes possible the direct calculation of force constants and
	dipole-moment derivatives from SCF–MO wavefunctions. Essentially
	the theory yields [partial-derivative]phii / [partial-derivative]RJalpha,
	the derivative of an MO with respect to a nuclear coordinate},
  doi = {10.1063/1.1670299},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/CPHF_Gerratt_Mills_JCP_1968_49.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {perhaps the first paper on the CPHF function.},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/49/1719/1}
}

@ARTICLE{RevModPhys.32.455,
  author = {Karplus, Martin},
  title = {Weak Interactions in Molecular Quantum Mechanics},
  journal = {Rev. Mod. Phys.},
  year = {1960},
  volume = {32},
  pages = {455--460},
  number = {2},
  month = {Apr},
  abstract = {general paper for perturbation theory on Hatree-Fock equation},
  doi = {10.1103/RevModPhys.32.455},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Weak_Interaction_In_Molecular_Quantum_Mechanics_Karplus_Rev_Modern_Phys_1960_32.pdf:PDF},
  numpages = {5},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {for referring only},
  timestamp = {2009.05.27}
}

@ARTICLE{RevModPhys.44.602,
  author = {LANGHOFF, P. W. and EPSTEIN, S. T. and KARPLUS, M.},
  title = {Aspects of Time-Dependent Perturbation Theory},
  journal = {Rev. Mod. Phys.},
  year = {1972},
  volume = {44},
  pages = {602--644},
  number = {3},
  month = {Jul},
  abstract = {The Dirac variation-of-constants method has long provided a basis
	for perturbative solution of the time-dependent Schrödinger equation.
	In spite of its widespread utilization, certain aspects of the method
	have been discussed only superficially and remain somewhat obscure.
	The present review attempts to clarify some of these points, particularly
	those related to secular and normalization terms. Secular terms arise
	from an over-all time-dependent phase in the wave function, while
	normalization terms preserve the norm of the wave function. A proper
	treatment of the secular terms is essential in the presence of a
	physically significant level shift that can produce secular divergences
	in the time-dependent perturbation functions. The normalization terms
	are always important, although the formulation of a simple method
	for including them is of greatest utility in applications requiring
	higher-order perturbation theory (e.g., nonlinear optical phenomena),
	where difficulties have arisen in previous treatments. Although the
	Dirac perturbation technique includes the correct secular and normalization
	terms when properly executed, it is convenient to reinterpret the
	perturbation problem so that the secular and normalization terms
	can be factored from the wave function to all orders. It is shown
	that an appropriate over-all multiplicative, time-dependent normalization
	and phase factor can be obtained, and that it is simply the amplitude
	for finding the system in the unperturbed eigenstate at any time
	t. The regular part of the wave function remaining after this factorization
	provides a complete description of the physical properties of the
	system of interest and determines the over-all normalization and
	phase, as well. Most important, the regular function and its perturbation
	expansion satisfy equations which are more convenient for computational
	applications than are the customary Dirac equations, and, in contrast
	to the latter, they reduce directly to the familiar time-independent
	perturbation equations in the static limit. To illustrate the general
	development, the model problem of a linearly perturbed harmonic oscillator
	and the static, harmonic, and electromagnetic perturbations of arbitrary
	quantum-mechanical systems are treated explicitly. In the case of
	an adiabatically applied static perturbation, the familiar adiabatic
	theorem is recovered with the over-all phase factor giving the perturbed
	eigenvalue, while in the case of an harmonic perturbation, the overall
	phase factor obtained includes the system level shift appropriate
	for a quasiperiodic state. For an electromagnetic perturbation, compact
	expressions are obtained for various nonlinear optical susceptibilities
	in forms suitable for computations. Time-dependent Hartree-Fock approximations
	are treated explicity to demonstrate that difficulties can arise
	when normalization and secular terms are not extracted prior to application
	of the perturbation formalism. Connection is also made with other
	methods which can be employed to eliminate secular and normalization
	terms from the wave function; these include a projection procedure
	and multiple-time-scales perturbation theory. The elimination of
	secular divergences from the perturbation functions is shown to be
	important for the construction of a valid Fourier transform. Secular
	and normalization terms also arise in connection with variational
	principles for the time-dependent Schrödinger equation. By employing
	the Frenkel variational principle and an ansatz for the total wave
	function that explicitly isolates the secular and normalization terms,
	a computationally convenient variational functional is obtained.
	This form of the Frenkel principle provides a bound to the system
	level shift induced by an oscillatory perturbation and is equivalent
	to the Ritz variational principle in the static limit. Explicit expressions
	for the variational functional in the Hartree-Fock approximations
	are derived in forms suitable for computational applications to the
	interactions of radiation and matter.},
  doi = {10.1103/RevModPhys.44.602},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Aspects_of_Time_dependent_Perturbation_Theory_Karplus_Rev_Mod_Phys_1972_44.pdf:PDF},
  numpages = {42},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {waiting for reading in the subject of TDHF.},
  timestamp = {2009.05.27}
}

@ARTICLE{langhoff:505,
  author = {P. W. Langhoff and M. Karplus and R. P. Hurst},
  title = {Approximations to Hartree-Fock Perturbation Theory},
  journal = {The Journal of Chemical Physics},
  year = {1966},
  volume = {44},
  pages = {505-514},
  number = {2},
  abstract = {A detailed examination is made of several approximations to the first-order
	Hartree—Fock perturbation equation. Four distinct methods are considered:
	the coupled (Method a) and the uncoupled (Method c) approximation
	of Dalgarno, a new alternative uncoupled approximation (Method b),
	and the simplified uncoupled approximation of Karplus and Kolker
	(Method d). By a comparison of the pertinent equations, it is shown
	that Methods a, b, and d correspond to each other in the use of a
	core potential analogous to that appearing in the zeroth-order Hartree—Fock
	equation, while Method c differs due to the inclusion of an extraneous
	self-potential term. An alternative analysis based on an orbital
	basis set expansion of the perturbed function demonstrates that Method
	c has an energy denominator of the simple Hückel type, while both
	Methods a and b include important two-electron correction terms.
	Also, it is found that of the four approximations, only Method c
	can be obtained as the first-order correction with a zeroth-order
	many-electron Hamiltonian that has the Hartree—Fock determinant as
	its eigenfunction; the other techniques are one electron in character,
	as is the Hartree—Fock method itself.The significance of the difference
	in the core potential is demonstrated by test calculations of dipole
	and quadrupole polarizabilities and shielding factors for the two-,
	three-, and four-electron isoelectronic series. A variational technique
	is used with a trial function that has the form of a polynomial times
	the unperturbed orbital. For the polarizabilities, it is found that
	Method b is an excellent approximation to Method a, indicating that
	the self-consistency condition on the Method a solutions has a very
	small effect. The shielding factors, however, appear to be more sensitive
	to the self-consistency requirement. Both Method c and Method d introduce
	larger errors than Method b, with Method c particularly poor for
	three-electron atoms and ions. The constraint introduced by choice
	of trial function is shown to be unimportant for polarizabilities,
	but quite severe for the four-electron atom shielding factors.A comparison
	of the complexity of the various techniques shows that the relative
	computing times for Methods a, b, c, and d are in the ratio of 300
	to 60 to 75 to 1. Thus, Method d is simplest by far, although its
	speed is achieved by some loss of accuracy with respect to Methods
	a and b.},
  doi = {10.1063/1.1726717},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Approximations_to_HF_Perturbation_Theory_Karplus_JCP_44_1966.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {for future reading},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/44/505/1}
}

@ARTICLE{PhysRev.126.1028,
  author = {McWeeny, R.},
  title = {Perturbation Theory for the Fock-Dirac Density Matrix},
  journal = {Phys. Rev.},
  year = {1962},
  volume = {126},
  pages = {1028--1034},
  number = {3},
  month = {May},
  abstract = {In Hartree-Fock theory and its various generalizations, it is customary
	to solve an eigenvalue problem involving an effective one-body Hamiltonian.
	The eigenvectors determine the Fock-Dirac density matrix, which also
	appears in the effective Hamiltonian, and solution proceeds iteratively
	until self-consistency is achieved.

	An alternative (necessary and sufficient) condition for a solution
	is that the density matrix (ρ) is idempotent and commutes with the
	Hamiltonian (h). The change in ρ, accompanying a change Δ in h, can
	then be expressed as a perturbation series. Formulas for the perturbation,
	to all orders, are obtained in terms of the unperturbed Hamiltonian
	and density matrix. It is also shown that the whole perturbation
	may be obtained directly, without separating the orders, and that
	the approach is related to earlier steepest-descent methods.},
  doi = {10.1103/PhysRev.126.1028},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Self_Consistent_Perturbation_For_Dirac_Fock_Density_Matrix__McWeeny_JCP_1962.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {density matrix form of self consistaent field theory: general expression},
  timestamp = {2009.05.27}
}

@ARTICLE{neese:11080,
  author = {Frank Neese},
  title = {Prediction of electron paramagnetic resonance g values using coupled
	perturbed Hartree--Fock and Kohn--Sham theory},
  journal = {The Journal of Chemical Physics},
  year = {2001},
  volume = {115},
  pages = {11080-11096},
  number = {24},
  abstract = {A method for calculating the EPR g-tensor based on coupled perturbed
	Hartree–Fock (HF) and density functional theory (DFT) is presented.
	The one-electron molecular orbitals of a spin- unrestricted Slater
	determinant are calculated up to first order in the applied magnetic
	field. The g-tensor is evaluated as a mixed second derivative property
	with respect to the applied field and the electron magnetic moment.
	Thus, spin-polarization and spin–orbit coupling are simultaneously
	included in the calculation. The treatment focuses on orbitally nondegenerate
	molecules but is valid for a general ground state spin S and, for
	the first time, it is possible to include hybrid density functionals
	in the treatment. The relativistic mass and diamagnetic gauge corrections
	are also considered. An implementation of the theory is described.
	Extensive numerical calculations for a series of small molecules
	are reported with the Hartree–Fock (HF) method, the local density
	approximation (LSD), the generalized gradient approximation (GGA)
	and hybrid density functionals such as B3LYP and PBE0 and large Gaussian
	basis sets. Detailed comparison with available ab initio and DFT
	calculations are made. The results indicate that the hybrid functionals
	offer little or no improvement over the GGA functionals for small
	radicals made of light atoms. For transition metal complexes the
	situation is different. The hybrid functionals give, on average,
	better results than the GGA functionals but significant disagreement
	between theoretical and experimental g-shifts still remain. Overall,
	the results indicate that the present method is among the most accurate
	so far developed models for the prediction of g values.},
  doi = {10.1063/1.1419058},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/CPHF_in_KS_theory_for_electron_paramagnetic_resonance_JCP_115_2001.pdf:PDF},
  keywords = {paramagnetic resonance; g-factor; HF calculations; density functional
	theory; spin-orbit interactions; relativistic corrections},
  owner = {liufenglai},
  publisher = {AIP},
  review = {no reading yet. but this paper is very interesting, can be referred
	as some examples that how to use the CPHF function to get some physical
	quantity.},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/115/11080/1}
}

@ARTICLE{Peng_H_W,
  author = {Peng, H. W.},
  title = {Perturbation Theory for the Self-Consistent Field},
  journal = {Proceedings of the Royal Society of London. Series A, Mathematical
	and Physical Sciences},
  year = {1941},
  volume = {178},
  pages = {499--505},
  number = {975},
  abstract = {The perturbation theory has been applied to the Fock-Dirac system
	of equations. To obtain the perturbed Fock functions, it is necessary
	to solve a system of linear algebraic equations. To obtain the perturbation
	energy of the ith order, the perturbed Fock functions up to the (i
	- 1)th order are needed.},
  copyright = {Copyright 1941 The Royal Society},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/perturbation_theory_in_HF_Proc_Roy_Soc_London_Peng_1941.pdf:PDF},
  issn = {00804630},
  jstor_articletype = {primary_article},
  jstor_formatteddate = {Aug. 15, 1941},
  owner = {liufenglai},
  publisher = {The Royal Society},
  review = {it seems it's the first CPHF paper},
  timestamp = {2009.05.27},
  url = {http://www.jstor.org/stable/97532}
}

@ARTICLE{pople:2960,
  author = {J. A. Pople and J. W. McIver, Jr. and N. S. Ostlund},
  title = {Self-Consistent Perturbation Theory. I. Finite Perturbation Methods},
  journal = {The Journal of Chemical Physics},
  year = {1968},
  volume = {49},
  pages = {2960-2964},
  number = {7},
  abstract = {A general method is proposed for quantum-mechanical study of physical
	properties of molecules involving polarization or distortion of the
	electronic structure. This consists of the calculation of self-consistent
	molecular orbital wavefunctions (single determinants) in the presence
	of small but finite perturbations. The general theory of such methods
	is presented together with a preliminary discussion of numerical
	error.},
  doi = {10.1063/1.1670536},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/Self_Consistent_Perturbation_Theory_Pople_JCP_1968_49.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {for future reading},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/49/2960/1}
}

@ARTICLE{Quinet_JCTC_2005_444,
  author = {Quinet, Olivier and Liegeois, Vincent and Champagne, Benoit},
  title = {TDHF Evaluation of the Dipole−Quadrupole Polarizability and Its Geometrical
	Derivatives},
  journal = {Journal of Chemical Theory and Computation},
  year = {2005},
  volume = {1},
  pages = {444-452},
  number = {3},
  abstract = {Analytical procedures based on the time-dependent HartreeFock (TDHF)
	scheme are elaborated to evaluate the frequency-dependent electric
	dipoleelectric quadrupole polarizability and its derivatives with
	respect to atomic Cartesian coordinates. On one hand, the mixed second-order
	TDHF equations are solved iteratively to obtain the second-order
	derivatives of the linear combination of atomic orbitals coefficients,
	once with respect to atomic Cartesian coordinates and once with respect
	to external dynamic electric fields or electric field gradients.
	On the other hand, taking advantage of the 2n + 1 rule, the first-order
	derivatives of A are expressed with respect to atomic Cartesian coordinates
	in terms of lower-order derivatives. These procedures have been implemented
	in the GAMESS quantum chemistry package and have been illustrated
	in the case of several small molecules as well as adamantane.},
  doi = {10.1021/ct049888y},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct049888y},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/TDHF_Evaluation_Dipole-Quadrupole_Polarizability_and_Its_Geometrical_Derivatives.pdf:PDF},
  owner = {liufenglai},
  review = {not reading yet. but we can get some useful information from this
	paper about the TDHF, so it perhaps only for referrring.},
  timestamp = {2009.05.27},
  url = {http://pubs.acs.org/doi/abs/10.1021/ct049888y}
}

@ARTICLE{stevens:550,
  author = {R. M. Stevens and R. M. Pitzer and W. N. Lipscomb},
  title = {Perturbed Hartree-Fock Calculations. I. Magnetic Susceptibility and
	Shielding in the LiH Molecule},
  journal = {The Journal of Chemical Physics},
  year = {1963},
  volume = {38},
  pages = {550-560},
  number = {2},
  abstract = {The limited basis set Hartree—Fock problem is solved in the presence
	of a perturbation term in the Hamiltonian to obtain the first-order
	perturbed wavefunction. The formulation is applied to the calculation
	of electric polarizability, magnetic susceptibility, and magnetic
	shielding. The effect of the limited basis set on the gauge invariance
	of the magnetic quantities is discussed. The magnetic susceptibility
	and shielding, the rotational magnetic moment, and the spin rotational
	constants are calculated for lithium hydride using two different
	wavefunctions. The agreement with experiment is reasonably good for
	the spin rotational constants and rotational magnetic moment. It
	is felt that further refinement of the calculation would not change
	the results by more than a few percent.},
  doi = {10.1063/1.1733693},
  file = {:mine/my_literature/chemistry/quantum_chemistry/pertubation
	/CPHF_magnetic_susceptibility_calculation_for_LiH_Lipscomb_JCP_38_1963.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {about CPHF. but not easy to read, especially taking care about the
	derivations for the formulas.},
  timestamp = {2009.05.27},
  url = {http://link.aip.org/link/?JCP/38/550/1}
}

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@BOOK{atkins1997molecularbook,
  title = {Molecular quantum mechanics},
  publisher = {Oxford university press Oxford},
  year = {1997},
  author = {Atkins, Peter William and Friedman, Ron S},
  volume = {3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/general_books/molecular quantum mechanics.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.10.08}
}

@BOOK{Bishop,
  title = {Group Theory and Chemistry},
  publisher = {Oxford University Press},
  year = {1973},
  author = {David M. Bishop},
  abstract = {group theory},
  file = {:mine/my_literature/chemistry/quantum_chemistry/general_books/Bishop.pdf:PDF},
  owner = {liufenglai},
  review = {very important in the group theory for the quantum chemistry},
  timestamp = {2009.05.26}
}

@BOOK{Cotton,
  title = {Chemical Applications of Group Theory},
  publisher = {Wiley: New. York},
  year = {1990},
  author = {F. A. Cotton},
  abstract = {group theory},
  owner = {liufenglai},
  review = {important in th application of group theory in quantum chemistry},
  timestamp = {2009.05.26}
}

@BOOK{Davidson,
  title = {Reduced Density Matrices in Quantum Chemistry},
  publisher = {Academic Press: New York},
  year = {1976},
  author = {E. R. Davidson},
  owner = {liufenglai},
  review = {only for referring},
  timestamp = {2009.05.26}
}

@BOOK{dewar,
  title = {The Molecular Orbital Theory of Organic Chemistry},
  publisher = {McGraw-Hill},
  year = {1969},
  author = {M. J. S. Dewar},
  abstract = {semi empirical methods},
  file = {:mine/my_literature/chemistry/quantum_chemistry/general_books/DWAR.pdf:PDF},
  owner = {liufenglai},
  review = {we can read the first bunch of chapters which taking about the ab_initio
	method},
  timestamp = {2009.05.26}
}

@BOOK{jackson_classic_electrodynamics,
  title = {Classical Electrodynamics},
  publisher = {Wiley},
  year = {1998},
  author = {John David Jackson},
  owner = {fenglai},
  timestamp = {2013.10.10}
}

@BOOK{Jensen,
  title = {Introduction to Computational Chemistry},
  publisher = {John Willy and Son},
  year = {1999},
  author = {Frank Jensen},
  abstract = {general quantum chemistry},
  owner = {liufenglai},
  review = {this book is excellent in presenting bacic quantum chemsitry knowledge},
  timestamp = {2009.05.26}
}

@BOOK{levine,
  title = {Quantum Chemistry, 5th ed.},
  publisher = {Prentice Hall},
  year = {2000},
  author = {I. N. Levine},
  owner = {liufenglai},
  timestamp = {2009.05.26}
}

@BOOK{pople,
  title = {Approximate Molecular Orbital Theory},
  publisher = {McGraw-Hill},
  year = {1970},
  author = {J. A. Pople and D. L. Beveridge},
  abstract = {ab_initio theory},
  file = {:mine/my_literature/chemistry/quantum_chemistry/general_books/Pople.pdf:PDF},
  owner = {liufenglai},
  review = {exclellent and very important reference for the ab_initio part.},
  timestamp = {2009.05.26}
}

@BOOK{szabo,
  title = {Modern Quantum Chemistry: Introduction to Advanced Eelctronic Structure
	Theory},
  publisher = {Macmillan Publishing Co.},
  year = {1982},
  author = { Attila Szabo and NEil S. Ostland},
  abstract = {ab_initio theory},
  owner = {liufenglai},
  review = {very important for the ab_initio part reading},
  timestamp = {2009.05.26}
}

@BOOK{aoqingTang,
  title = {Quantum Chemistry},
  publisher = {Science Publications (China)},
  year = {1981},
  author = {AoQing Tang},
  file = {:mine/my_literature/chemistry/quantum_chemistry/general_books/Tang_Ao_qing.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.05.26}
}

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% Encoding: UTF-8

@ARTICLE{turbomole,
  author = {R Ahlrichs and M. Bar and M. Haser and H. Horn and C. Kolmel},
  title = {Electronic structure calculations on workstation computers: The program
	system turbomole},
  journal = {Chemical Physics Letters},
  year = {1989},
  volume = {162},
  pages = {165 - 169},
  number = {3},
  doi = {DOI: 10.1016/0009-2614(89)85118-8},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.05.26},
  url = {http://www.sciencedirect.com/science/article/B6TFN-44CXKC6-9S/2/e028023aa7e3f0e421a4990c8a935fd7}
}

@MISC{g03,
  author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria
	and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and
	T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S.
	S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi
	and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji
	and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa
	and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai
	and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J.
	B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts
	and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and
	C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and
	G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski
	and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas
	and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman
	and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J.
	Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P.
	Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith
	and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe
	and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C.
	Gonzalez and J. A. Pople},
  title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02},
  note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004},
  owner = {liufenglai},
  timestamp = {2009.05.26}
}

@ARTICLE{GAMESS,
  author = {Michael W. Schmidt, Kim K. Baldridge Jerry A. Boatz Steven T. Elbert
	Mark S. Gordon Jan H. Jensen Shiro Koseki Nikita Matsunaga Kiet A.
	Nguyen Shujun Su Theresa L. Windus Michel Dupuis John A. Montgomery
	Jr},
  title = {General atomic and molecular electronic structure system},
  journal = {Journal of Computational Chemistry},
  year = {1993},
  volume = {14},
  pages = {1347--1363},
  number = {11},
  issn = {1096-987X},
  owner = {liufenglai},
  timestamp = {2009.05.26},
  url = {http://dx.doi.org/10.1002/jcc.540141112}
}

@ARTICLE{QCHEM,
  author = {Shao, Y. and Molnar, L.F. and Jung, Y. and Kussmann, J. and Ochsenfeld,
	C. and Brown, S.T. and Gilbert, A.T.B. and Slipchenko, L.V. and Levchenko,
	S.V. and O’Neill, D.P. and others},
  title = {Advances in methods and algorithms in a modern quantum chemistry
	program package},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2006},
  volume = {8},
  pages = {3172-3191},
  number = {27},
  owner = {liufenglai},
  publisher = {The Royal Society of Chemistry},
  timestamp = {2011.04.27}
}

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@BOOK{Coden,
  title = {Quantum Mechanics (volumn 1,2)},
  publisher = {JOHN WILEY And SON},
  year = {1970},
  author = {Claude Coden-Tannoudji, Bernard Diu and Franck Laloe},
  abstract = {quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/Table_Of_Contents_For_Cohen.pdf:PDF;:mine/my_literature/quantum_mechanics/Cohen-Tannoudji
	Introduction to quantum electrodynamics.djvu:Djvu;:mine/my_literature/quantum_mechanics/Cohen-Tannoudji
	Quantum Mechanics, Vol 2.djvu:Djvu;:mine/my_literature/quantum_mechanics/Cohen-Tannoudji
	Quantum Mechanics, Vol 1.djvu:Djvu},
  owner = {liufenglai},
  review = {very important book about quantum mechanics},
  timestamp = {2009.05.24}
}

@BOOK{Dirac,
  title = {The principles of quantum mechanics, 4th ed.},
  publisher = {Oxford University Press},
  year = {1958},
  author = {P.A.M. Dirac},
  abstract = {quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/Dirac,Principles_of
	Quantum Mechanics.djvu:Djvu;:mine/my_literature/quantum_mechanics/Dirac_Principal_of_Quantum_Mechanics.pdf:PDF},
  owner = {liufenglai},
  review = {very important},
  timestamp = {2009.05.24}
}

@BOOK{Fermi_Quantum_Mechanics,
  title = {Notes on Quantum Mechanics (2ed.)},
  publisher = {University Of Chicago Press},
  year = {1961},
  author = {Enrico Fermi},
  file = {:mine/my_literature/quantum_mechanics/Fermi_Quantum_Mechanics.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.29}
}

@BOOK{Fetter_Walecka,
  title = {Quantum Theory of Many-Particle Systems},
  publisher = {McGraw-Hill, New York},
  year = {1971},
  author = {A. L. Fetter and J. D. Walecka},
  abstract = {many particle theory},
  file = {:mine/my_literature/quantum_mechanics/Fetter_Many_Particles_Theory_on_quantum_Mechanics.pdf:PDF},
  owner = {liufenglai},
  review = {very important in understanding many particle theory},
  timestamp = {2009.05.24}
}

@BOOK{Greiner_Quantum_Mechanics,
  title = {Quantum Mechanics: An Introduction},
  publisher = {Springer},
  year = {2001},
  author = {Walter Greiner},
  file = {:mine/my_literature/quantum_mechanics/Greiner_Introduction_To_QM.pdf:PDF;:mine/my_literature/quantum_mechanics/01.Quantum_mechanics.
	An introduction. Greiner. (Springer, 2001)(T)(509s).djvu:Djvu},
  owner = {liufenglai},
  timestamp = {2009.07.29}
}

@BOOK{Poul_Jorgensen,
  title = {Second Quantization-Based Methods in Quantum Chemistry},
  publisher = {ACADEMIC PRESS, INC. (LONDON) LTD.},
  year = {1981},
  author = {Poul Jorgensen and Jack Simons},
  abstract = {second quantization theory},
  file = {:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_C6.pdf:PDF;:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_C5.pdf:PDF;:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_C4.pdf:PDF;:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_C3.pdf:PDF;:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_C2.pdf:PDF;:mine/my_literature/quantum_mechanics/second_quantization_based_methods_in_quantum_chemistry/BOOK1_CH.pdf:PDF},
  owner = {liufenglai},
  review = {very important documents on the second quantization theory applied
	on quantum chemistry.},
  timestamp = {2009.05.24}
}

@BOOK{XingLinKe,
  title = {Advanced Quantum Mechanics, 2th ed.},
  publisher = {Higher Eduction Press (China)},
  year = {1961},
  author = {XingLin Ke},
  abstract = {advanced theory on quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/KeXinLin_Advanced_Quantum_Mechanics.pdf:PDF},
  owner = {liufenglai},
  review = {very important},
  timestamp = {2009.05.24}
}

@BOOK{Landau,
  title = {Quantum Mechanics (non-relativistic theory)},
  publisher = {PERGAMON PRESS},
  year = {1977},
  author = {L. D. Landau and E. M. Lifshitz},
  abstract = {general quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/Landau,_Lifschitz.
	Vol. 3. Quantum mechanics Nonrelativistic theory 3ed 1977(T).djvu:Djvu;:mine/my_literature/quantum_mechanics/Landau_quantum_mechanics_non_relativistic-2.pdf:PDF;:mine/my_literature/quantum_mechanics/Landau_quantum_mechanics_non_relativistic-1.pdf:PDF},
  owner = {liufenglai},
  review = {this book is fruitful in physical concepts. in dealing with molecule
	and atoms phenomenon, it's especially some good book},
  timestamp = {2009.05.24}
}

@BOOK{Messiah,
  title = {Quantum Mechanics},
  publisher = {Dover Publications},
  year = {1961},
  author = {Albert Messiah},
  abstract = {quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/Messiah_Quantum_Mechanics_Vol2.pdf:PDF;:mine/my_literature/quantum_mechanics/Messiah_Quantum_Mechanics_Vol1.pdf:PDF},
  owner = {liufenglai},
  review = {this book is too concentrated on mathematical details, so not easy
	to read. only for referring},
  timestamp = {2009.05.24}
}

@BOOK{Feynman-Lecture,
  title = {The Feynman Lectures On Physics Vol. 1,2,3},
  publisher = {Addison-Wesley Publishing Company},
  year = {1964},
  author = {R. P. Feynman, R. P. Leighton and M. Sands},
  abstract = {general physics},
  file = {:mine/my_literature/quantum_mechanics/Pheynman_lectures/3.pdf:PDF;:mine/my_literature/quantum_mechanics/Pheynman_lectures/2.pdf:PDF;:mine/my_literature/quantum_mechanics/Pheynman_lectures/1.pdf:PDF},
  owner = {liufenglai},
  review = {very important on understanding on the whole physical fileds},
  timestamp = {2009.05.24}
}

@BOOK{Schiff_Quantum_Mechanics,
  title = {Quantum Mechanics (International Pure and Applied Physics Series)},
  publisher = {McGraw-Hill Companies; 3 edition},
  year = {1968},
  author = {L. I. Schiff},
  file = {:mine/my_literature/quantum_mechanics/Schiff
	L.I. Quantum mechanics (MGH, 1949)(T)(417s).djvu:Djvu},
  owner = {liufenglai},
  timestamp = {2009.07.29}
}

@BOOK{Wichmann,
  title = {Quantum Mechanics - Berkeley Physical Course Vol. 4 },
  publisher = {McGraw Hill},
  year = {1971},
  author = {E. H. Wichmann},
  abstract = {quantum mechanics},
  file = {:mine/my_literature/quantum_mechanics/Berkeley_Quantum_Mechanics.pdf:PDF},
  owner = {liufenglai},
  review = {only for referring},
  timestamp = {2009.05.24}
}

@BOOK{ZengJinYan,
  title = {Quantum Mechanics (I and II)},
  publisher = {Science Publications (China)},
  year = {2000},
  author = {JinYan Zeng},
  abstract = {Quantum Mechanics},
  file = {:mine/my_literature/quantum_mechanics/ZengJinYan_Quantum_Mechanics_Vol1.pdf:PDF},
  owner = {liufenglai},
  review = {important for referring. it's some handbook about quantum mechanics},
  timestamp = {2009.05.24}
}

% This file was created with JabRef 2.7b.
% Encoding: ISO8859_1

@ARTICLE{hamilton1986diisopenshell,
  author = {Hamilton, Tracy P and Pulay, Peter},
  title = {Direct inversion in the iterative subspace (DIIS) optimization of
	open-shell, excited-state, and small multiconfiguration SCF wave
	functions},
  journal = {The Journal of chemical physics},
  year = {1986},
  volume = {84},
  pages = {5728},
  file = {:mine/my_literature/chemistry/quantum_chemistry/scf/JChemPhys_84_5728.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.09.20}
}

@ARTICLE{JCC:JCC540030413,
  author = {Pulay, P.},
  title = {Improved SCF convergence acceleration},
  journal = {Journal of Computational Chemistry},
  year = {1982},
  volume = {3},
  pages = {556--560},
  number = {4},
  abstract = {An improved version of the direct inversion in the iterative subspace
	algorithm is developed. The method is significantly more efficient
	than the previous version, and is applicable to intrinsically divergent
	or slowly convergent cases. Comparisons indicate that the method
	is superior to the recently proposed quadratically convergent (QC–SCF)
	method of Bacskay.},
  doi = {10.1002/jcc.540030413},
  file = {:mine/my_literature/chemistry/quantum_chemistry/scf/diis_revised.pdf:PDF},
  issn = {1096-987X},
  owner = {fenglai},
  publisher = {John Wiley \& Sons, Inc.},
  timestamp = {2013.05.15},
  url = {http://dx.doi.org/10.1002/jcc.540030413}
}

@ARTICLE{Pulay1980393,
  author = {Peter Pulay},
  title = {Convergence acceleration of iterative sequences. the case of scf
	iteration},
  journal = {Chemical Physics Letters },
  year = {1980},
  volume = {73},
  pages = {393 - 398},
  number = {2},
  abstract = {Based on a recent method of Pople et al for the solution of large
	systems of linear equations, a procedure is given for accelerating
	the convergence of slowly converging quasi-Newton— Raphson type
	algorithms. This procedure is particularly advantageous if the number
	of parameters is so large that the calculation and storage of the
	hessian is no longer practical. Application to the \{SCF\} problem
	is treated in detail. },
  doi = {10.1016/0009-2614(80)80396-4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/scf/Pulay_DIIS_SCF.pdf:PDF},
  issn = {0009-2614},
  owner = {fenglai},
  timestamp = {2013.05.14},
  url = {http://www.sciencedirect.com/science/article/pii/0009261480803964}
}

@ARTICLE{rohwedder2011analysis,
  author = {Rohwedder, Thorsten and Schneider, Reinhold},
  title = {An analysis for the DIIS acceleration method used in quantum chemistry
	calculations},
  journal = {Journal of mathematical chemistry},
  year = {2011},
  volume = {49},
  pages = {1889--1914},
  number = {9},
  file = {:mine/my_literature/chemistry/quantum_chemistry/scf/preprint073.pdf:PDF},
  owner = {fenglai},
  publisher = {Springer},
  timestamp = {2013.05.23}
}

@ARTICLE{JCC:JCC20393,
  author = {Van Lenthe, J. H. and Zwaans, R. and Van Dam, H. J. J. and Guest,
	M. F.},
  title = {Starting SCF calculations by superposition of atomic densities},
  journal = {Journal of Computational Chemistry},
  year = {2006},
  volume = {27},
  pages = {926--932},
  number = {8},
  abstract = {We describe the procedure to start an SCF calculation of the general
	type from a sum of atomic electron densities, as implemented in GAMESS-UK.
	Although the procedure is well known for closed-shell calculations
	and was already suggested when the Direct SCF procedure was proposed,
	the general procedure is less obvious. For instance, there is no
	need to converge the corresponding closed-shell Hartree–Fock calculation
	when dealing with an open-shell species. We describe the various
	choices and illustrate them with test calculations, showing that
	the procedure is easier, and on average better, than starting from
	a converged minimal basis calculation and much better than using
	a bare nucleus Hamiltonian. © 2006 Wiley Periodicals, Inc. J Comput
	Chem 27: 926–932, 2006},
  doi = {10.1002/jcc.20393},
  file = {:mine/my_literature/chemistry/quantum_chemistry/scf/super_position_atom_den_guess.pdf:PDF},
  issn = {1096-987X},
  keywords = {SCF calculations, atomic densities},
  owner = {fenglai},
  publisher = {Wiley Subscription Services, Inc., A Wiley Company},
  timestamp = {2013.05.14},
  url = {http://dx.doi.org/10.1002/jcc.20393}
}

license: MIT

repository: murfreesboro/cppints

repo_name: murfreesboro/cppints

extension: bib


text:
package pgrpc

import (
	"net"
)

type serverOpts struct {
	logger

	log      func(string, ...interface{})
	onAccept []func(net.Conn) (net.Conn, error)
}

// ServerOpt is the client options
type ServerOpt interface {
	applyServer(*serverOpts)
}

license: Unlicense

repository: wweir/pgrpc

license_type: permissive

repo_name: wweir/pgrpc

branch_name: refs/heads/master

extension: go


text:
@article{gao2021hitac,
  title={HITAC-seq enables high-throughput cost-effective sequencing of plasmids and DNA fragments with identity},
  author={Gao, Xiang and Mo, Weipeng and Shi, Junpeng and Song, Ning and Liang, Pei and Chen, Jian and Shi, Yiting and Guo, Weilong and Li, Xinchen and Yang, Xiaohong and others},
  journal={Journal of Genetics and Genomics},
  volume={48},
  number={8},
  pages={671--680},
  year={2021},
  publisher={Elsevier}
}

branch_name: refs/heads/main


text:
@techreport{BaumgartnerLauferRusso_Interactions_1996,
 author = {Gerald Baumgartner and Konstantin Läufer and
Vincent F. Russo},
 eprint = {1905.13674},
 eprinttype = {arXiv},
 institution = {Purdue University},
 month = {February},
 number = {CSD-TR-96-020},
 title = {On the Interaction of Object-Oriented
Design Patterns and Programming Languages},
 url = {http://arxiv.org/abs/1905.13674},
 volume = {abs/1905.13674},
 year = {1996}
}


text:
@conference{haarcascade,
    author    = "Paul Viola and Michael Jones",
    title     = "Rapid Object Detection using a Boosted Cascade of Simple Features",
    booktitle = "conference on Computer Vision and Pattern Recognition",
    year      = "2001",
}

@article{eigenfaces,
    author    = "Matthew Turk and Alex Pentland",
    title     = "Eigenfaces for Recognition",
    journal   = "Journal of Cognitive Neuroscience",
    year      = "1991",
}

@article{kalman,
    author    = "Richard J. Meinhold and Nozer D. Singpurwalla",
    title     = "Understanding the Kalman Filter",
    journal   = "The American Statistician",
    year      = "1983",
}

@conference{gpyr,
    author    = "Peter J. Burt and Edward H. Adelson",
    title     = "The Laplacian Pyramid as a Compact Image Code",
    booktitle = "IEEE Transactions on Communications",
    year      = "1983",
}

@misc{minecraft,
    author    = "Michael Fogleman",
    title     = "Minecraft",
    howpublished   = "\url{https://github.com/fogleman/Minecraft}",
    year      = "2013",
}
@misc{lfw,
  author      = "Gary B. Huang, Marwan Mattar, Honglak Lee, and Erik Learned-Miller",
  title = "Learning to Align from Scratch",
  howpublished = {\url{http://vis-www.cs.umass.edu/lfw/}},
}

repository: alancyao/dynamic-viewing

repo_name: alancyao/dynamic-viewing


text: @inbook{Gouveia07OWL,	address = {Pennsylvania, USA},	author = {Gouveia, Adelia and Cardoso, Jorge},	booktitle = {Encyclopedia of Information Science and Technology},	date-added = {2018-04-25 20:02:07 +0000},	date-modified = {2018-04-25 20:02:07 +0000},	issn = {978-1-60566-026-4},	owner = {Jorge Cardoso},	publisher = {Information Science Reference},	refid = {149},	timestamp = {2010.08.26},	title = {OWL: Web Ontology Language},	volume = {2},	webpdf = {/Papers/BC-2007-016-ISR-OWL-Web-ontology-language.pdf},	year = {2007}}

gha_license_id: MIT

gha_language: TeX