2.10. Literature

[slater1964]“Atomic Radii in Crystals”, Slater, J. C.; J. Chem. Phys. 1964 (v. 41 pp. 3199–3204); http://dx.doi.org/10.1063/1.1725697
[hirshfeld1977]“Bonded-atom fragments for describing molecular charge densities”, Hirshfeld, F. L.; Theoret. Chem. Acc. 1977 (v. 44 pp. 129–138); http://dx.doi.org/10.1007/BF00549096
[yan1996]“Variational calculations of dispersion coefficients for interactions among H, He, and Li atoms”, Zhong-Chao Yan; James F. Babb; A. Dalgarno; Phys. Rev. A 1977 (v. 54 pp. 2824–2833); http://dx.doi.org/10.1103/PhysRevA.54.2824
[pulay1980]“Convergence acceleration of iterative sequences. the case of scf iteration”, Pulay, Peter; Chem. Phys. Lett. 1980 (v. 73 pp. 393–398); http://dx.doi.org/10.1016/0009-2614(80)80396-4
[becke1988_multicenter]“A multicenter numerical integration scheme for polyatomic molecules”, Becke, A. D.; J. Chem. Phys. 1988 (v. 88 pp. 2547–2553); http://dx.doi.org/10.1063/1.454033
[becke1988_poisson]“Numerical solution of Poisson’s equation in polyatomic molecules”, Becke, A. D.; Dickson, R. M.; J. Chem. Phys. 1988 (v. 89 pp. 2993–2997); http://dx.doi.org/10.1063/1.455005
[pipek1989]“A fast intrinsic localization procedure applicable for abinitio and semiempirical linear combination of atomic orbital wave functions”, Pipek, J{‘a}nos; Mezey, Paul G.; J. Chem. Phys. 1989 (v. 90 pp. 4916-4926); http://dx.doi.org/10.1063/1.456588
[baker1994]“The effect of grid quality and weight derivatives in density functional calculations”, Baker, Jon; Andzelm, Jan; Scheiner, Andrew; Delley, Bernard; J. Chem. Phys. 1994 (v. 101 pp. 8894–8902); http://dx.doi.org/10.1063/1.468081
[feller1996]“The Role Of Databases In Support Of Computational Chemistry Calculations”, Feller, D; J. Comp. Chem. 1996 (v. 17 pp. 1571–1586); http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
[gill1996]“{A family of attenuated Coulomb operators}”, Gill, Peter M.W.; Adamson, Ross D; Chem. Phys. Lett. 1996 (v. 261 pp. 105–110); http://dx.doi.org/10.1016/0009-2614(96)00931-1
[lebedev1999]“A quadrature formula for the sphere of the 131st algebraic order of accuracy”, Lebedev, V.I.; Laikov, D.N.; Dokl. Math. 1999 (v. 59 pp. 477–481)
[rabuck1999]“{Improving self-consistent field convergence by varying occupation numbers}”, Rabuck, Angela D.; Scuseria, Gustavo E.; J. Chem. Phys. 1999 (v. 110 pp. 695); http://dx.doi.org/10.1063/1.478177
[nalewajski2000]“Information theory, atoms in molecules, and molecular similarity”, Nalewajski, Roman F.; Parr, Robert G.; Proc. Natl. Acad. Sci. 2000 (v. 97 pp. 8879–8882)
[cances2001]“Self-consistent field algorithms for {Kohn–Sham} models with fractional occupation numbers”, Canc`{e}s, Eric; J. Chem. Phys. 2001 (v. 114 pp. 10616–10622); http://dx.doi.org/10.1063/1.1373430
[kudin2002]“A black-box self-consistent field convergence algorithm: One step closer”, Kudin, Konstantin N.; Scuseria, Gustavo E.; Canc`{e}s, Eric; J. Chem. Phys. 2002 (v. 116 pp. 8255–8261); http://dx.doi.org/10.1063/1.1470195
[chu2004]“Linear response time-dependent density functional theory for van der Waals coefficients”, X. Chu; A. Dalgarno; J. Chem. Phys. 2004 (v. 121 pp. 4083–4088); http://dx.doi.org/10.1063/1.1779576
[toulouse2004]“{Long-range-short-range separation of the electron-electron interaction in density-functional theory}”, Toulouse, J; Colonna, F; Savin, Andreas; Phys. Rev. A 2004 (v. 70 pp. 62505); http://dx.doi.org/10.1103/PhysRevA.70.062505
[ahlrichs2006]“{A simple algebraic derivation of the Obara–Saika scheme for general two-electron interaction potentials}”, Ahlrichs, Reinhart; Phys. Chem. Chem. Phys. 2006 (v. 8 pp. 3072–3077); http://dx.doi.org/10.1039/B605188J
[Didier2007]“Basis Set Exchange: A Community Database For Computational Sciences”, K.L. Didier; B.T. Elsethagen; T. Sun, L. Gurumoorthi; V. Chase; J. Li; T. L. Windus; J. Chem. Inf. Model. 2007 (v. 47 pp. 1045–1052); http://pubs.acs.org/doi/abs/10.1021/ci600510j
[bultinck2007]“Critical analysis and extension of the Hirshfeld atoms in molecules”, Bultinck, Patrick; Van Alsenoy, Christian; Ayers, Paul W.; Carbo-Dorca, Ramon; J. Chem. Phys. 2007 (v. 126 pp. 144111); http://dx.doi.org/10.1063/1.2715563
[bultinck2007b]“Uniqueness and basis set dependence of iterative Hirshfeld charges”, Bultinck, Patrick; Ayers, Paul W.; Fias, Stijn; Tiels, Koen; Van Alsenoy, Christian; Chem. Phys. Lett. 2007 (v. 444 pp. 205–208); http://dx.doi.org/10.1016/j.cplett.2007.07.014
[hu2007]“Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations”, Hu, Hao; Lu, Zhenyu; Yang, Weitao; J. Chem. Theory Comput. 2007 (v. 3 pp. 1004–1013); http://dx.doi.org/10.1021/ct600295n
[cordero2008]“Covalent radii revisited”, Cordero, Beatriz; Gomez, Veronica; Platero-Prats, Ana E.; Reves, Marc; Echeverria, Jorge; Cremades, Eduard; Barragan, Flavia; Alvarez, Santiago; Dalton Trans. 2008 (v. pp. 2832–2838); http://dx.doi.org/10.1039/b801115j
[lillestolen2008]“Redefining the atom: atomic charge densities produced by an iterative stockholder approach”, Lillestolen, Timothy C.; Wheatley, Richard J.; Chem. Commun. 2008 (v. 44 pp. 5909–5911); http://dx.doi.org/10.1039/b812691g
[campana2009]“Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional”, Campañá, Carlos; Mussard, Bastien; Woo, Tom K.; Journal of Chemical Theory and Computation 2009 (v. 5 pp. 2866–2878); http://dx.doi.org/10.1021/ct9003405
[tkatchenko2009]“Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data”, Alexandre Tkatchenko; Matthias Scheffler; Phys. Rev. Lett. 2009 (v. 102 pp. 073005); http://dx.doi.org/10.1103/PhysRevLett.102.073005
[verstraelen2009]“The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison”, Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel; J. Chem. Phys. 2009 (v. 131 pp. 044127+); http://dx.doi.org/10.1063/1.3187034
[verstraelen2011a]“Assessment of Atomic Charge Models for {Gas-Phase} Computations on Polypeptides”, Verstraelen, Toon; Pauwels, Ewald; De Proft, Frank; Van Speybroeck, Veronique; Geerlings, Paul; Waroquier, Michel; J. Chem. Theory Comput. 2011 (v. 8 pp. 661–676); http://dx.doi.org/10.1021/ct200512e
[verstraelen2011b]“The Significance of Parameters in Charge Equilibration Models”, Verstraelen, T.; Bultinck, P.; Van Speybroeck, V.; Ayers, P. W.; Van Neck, D.; Waroquier, M.; J. Chem. Theory Comput. 2011 (v. 7 pp. 1750–1764); http://dx.doi.org/10.1021/ct200006e
[marques2012]“Libxc: A library of exchange and correlation functionals for density functional theory”, Miguel A.L. Marques; Micael J.T. Oliveira; Tobias Burnus; Computer Physics Communications 2012 (v. 183 pp. 2272–2281); http://dx.doi.org/10.1016/j.cpc.2012.05.007
[vanduyfhuys2012]“Ab Initio Parametrized Force Field for the Flexible {Metal–Organic} Framework {MIL}-{53(Al})”, Vanduyfhuys, L.; Verstraelen, T.; Vandichel, M.; Waroquier, M.; Van Speybroeck, V.; J. Chem. Theory Comput. 2012 (v. 8 pp. 3217–3231); http://dx.doi.org/10.1021/ct300172m
[verstraelen2012a]“The conformational sensitivity of iterative stockholder partitioning schemes”, Verstraelen, T.; Ayers, P. W.; Van Speybroeck, V.; Waroquier, M.; Chem. Phys. Lett. 2012 (v. 545 pp. 138–143); http://dx.doi.org/10.1016/j.cplett.2012.07.028
[verstraelen2012b]“Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models”, Verstraelen, Toon; Sukhomlinov, Sergey V.; Van Speybroeck, Veronique; Waroquier, Michel; Smirnov, Konstantin S.; J. Phys. Chem. C 2012 (v. 116 pp. 490–504); http://dx.doi.org/10.1021/jp210129r
[limacher2013]“A New Mean-Field Method Suitable For Strongly Correlated Electrons: Computationally Facile Antisymmetric Products Of Nonorthogonal Geminals”, Limacher, Peter A; Ayers, Paul W.; Johnson, Paul A; De Baerdemacker, Stijn; Van Neck, Dimitri; Bultinck, Patrick; J. Chem. Theory Comput. 2013 (v. 9 pp. 1394–1401); http://pubs.acs.org/doi/abs/10.1021/ct300902c
[verstraelen2013]“Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics”, Verstraelen, T.; Ayers, P. W.; Van Speybroeck, V.; Waroquier, M.; J. Chem. Theory Comput. 2013 (v. 9 pp. 2221-2225); http://dx.doi.org/10.1021/ct4000923
[Limacher2014]“Simple And Inexpensive Perturbative Correction Schemes For Antisymmetric Products Of Nonorthogonal Geminals”, P. Limacher; P. Ayers; P. Johnson; S. {De Baerdemacker}; D. {Van Neck}; P. Bultinck; Phys. Chem. Chem. Phys 2014 (v. 16 pp. 5061–5065); http://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp53301h
[boguslawski2014a]“Efficient description of strongly correlated electrons with mean-field cost”, Katharina Boguslawski; P. Tecmer; P. W. Ayers; Bultinck, Patrick; {De Baerdemacker}, Stijn; {Van Neck}, Dimitri; Phys. Rev. B 2014 (v. 89 pp. 201106(R)); http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.201106
[boguslawski2014b]“Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function”, Boguslawski, Katharina; Tecmer, Pawe{l}; Ayers, Paul W; Bultinck, Patrick; {De Baerdemacker}, Stijn; {Van Neck}, Dimitri; J. Chem. Theory Comput. 2014 (v. 10 pp. 4873–4882); http://dx.doi.org/10.1021/ct500759q
[valeev2014]“A library for the evaluation of molecular integrals of many-body operators over Gaussian functions”, E. F. Valeev; X 2014 (v. X pp. X–X); http://libint.valeyev.net/
[boguslawski2015a]“Orbital entanglement in quantum chemistry”, Boguslawski, Katharina; Tecmer, Pawel; Int. J. Quantum Chem. 2015 (v. pp. ); http://dx.doi.org/10.1002/qua.24832
[verstraelen2016]“Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development”, T. Verstraelen; S. Vandenbrande; F. Heidar-Zadeh; L. Vanduyfhuys; V. Van Speybroeck; M. Waroquier; P.W. Ayers; J. Chem. Theory Comput. 2016 (v. in revision pp. ?–?); http://dx.doi.org/