Bibliography

Acke, Guillaume. 2017. Maximum Probability Domains : Theoretical Foundations and Computational Algorithms.” PhD thesis.
Acke, Guillaume, Sofie Van Damme, Remco W. A. Havenith, and Patrick Bultinck. 2018. Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions.” Journal of Computational Chemistry 39 (9): 511–19. https://doi.org/10.1002/jcc.25095.
Alcoba, Diego R., Alicia Torre, Luis Lain, Gustavo E. Massaccesi, and Ofelia B. Oña. 2014. Configuration interaction wave functions: A seniority number approach.” The Journal of Chemical Physics 140 (23): 234103. https://doi.org/10.1063/1.4882881.
Ayers, Paul W., and Mel Levy. 2000. “Perspective on "Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity".” Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 103 (3-4): 353–60. https://doi.org/10.1007/s002149900093.
Bardeen, J., L. N. Cooper, and J. R. Schrieffer. 1957. Theory of Superconductivity.” Physical Review 108 (5): 1175–1204. https://doi.org/10.1103/PhysRevB.17.2800.
Borchardt, C. W. 1857. Bestimmung der symmetrischen Verbindungen vermittelst ihrer erzeugenden Function.” Journal Fur Die Reine Und Angewandte Mathematik 53: 193–98. https://doi.org/10.1515/crll.1857.53.193.
Bozkaya, Ugur, Justin M. Turney, Yukio Yamaguchi, Henry F. Schaefer, and C. David Sherrill. 2011. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Mller-Plesset perturbation theory.” Journal of Chemical Physics 135 (10). https://doi.org/10.1063/1.3631129.
Bransden, B. H., and C. J. Joachain. 2000. Quantum Mechanics. Second. Pearson Education Limited.
Broyden, C. G. 1965. A Class of Methods for Solving Nonlinear Simultaneous Equations.” Mathematics of Computation 19 (92): 577. https://doi.org/10.2307/2003941.
Bultinck, Patrick, Dorien Clarisse, Paul W. Ayers, and Ramon Carbó-Dorca. 2011. “The Fukui Matrix: A Simple Approach to the Analysis of the Fukui Function and Its Positive Character.” Physical Chemistry Chemical Physics 13: 6110–15.
Bultinck, Patrick, Stijn Fias, Christian Van Alsenoy, Paul W. Ayers, and Ramon Carbó-Dorca. 2007. “Critical Thoughts on Computing Atom Condensed Fukui Functions.” The Journal of Chemical Physics 127 (3): 034102. https://doi.org/10.1063/1.2749518.
Burden, Richard L., and J. Douglas Faires. 2011. Numerical Analysis. Ninth. Brooks/Cole.
Bytautas, Laimutis, Thomas M. Henderson, Carlos A. Jiménez-Hoyos, Jason K. Ellis, and Gustavo E. Scuseria. 2011. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.” The Journal of Chemical Physics 135: 044199. https://doi.org/10.1063/1.3613706.
Carbó-Dorca, Ramon, and Patrick Bultinck. 2004. Quantum mechanical basis for Mulliken population analysis.” Journal of Mathematical Chemistry 36 (3): 231–39. https://doi.org/10.1023/B:JOMC.0000044221.23647.20.
Carlson, B. C., and Joseph M. Keller. 1957. Orthogonalization procedures and the localization of wannier functions.” Physical Review 105 (1): 102–3. https://doi.org/10.1103/PhysRev.105.102.
Cassam-Chenaï, Patrick. 2015. “Spin Contamination and Noncollinearity in General Complex Hartree–Fock Wave Functions.” Theoretical Chemistry Accounts 134 (November). https://doi.org/10.1007/s00214-015-1731-6.
Chattaraj, Pratim Kumar. 2009. Chemical Reactivity: A Density Functional View. CRC Press.
Coleman, A. J. 1963. Structure of fermion density matrices.” Reviews of Modern Physics 35 (3): 668–86. https://doi.org/10.1103/RevModPhys.35.668.
Cramer, Christopher J. 2004. Essentials of Computational Chemistry: Theories and Models. https://doi.org/10.1021/ci010445m.
Cuesta, Inmaculada García, Alfredo Sánchez De Merás, Stefano Pelloni, and Paolo Lazzeretti. 2009. Understanding the Ring Current Effects on Magnetic Shielding of Hydrogen and Carbon Nuclei in Naphthalene and Anthracene.” Journal of Computational Chemistry 30: 551–64.
Davidson, Ernest R. 1975. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices.” Journal of Computational Physics 17 (1): 87–94. https://doi.org/10.1016/0021-9991(75)90065-0.
De Baerdemacker, Stijn. 2017. Notes on apnxog.” UGent.
Desmarais, Jacques K., Jean-Pierre Flament, and Alessandro Erba. 2019. Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory.” The Journal of Chemical Physics 151 (7): 074107. https://doi.org/10.1063/1.5114901.
Dickhoff, Willem H, and Dimitri Van Neck. 2008. Many-Body Theory Exposed! World Scientific Publish Co. Pte. Ltd. https://doi.org/10.1142/6821.
Engel, Eberhard, and Reiner M. Dreizler. 2011. Density Functional Theory: An Advanced Course. Springer Berlin Heidelberg.
Fukui, Kenichi, Teijiro Yonezawa, and Haruo Shingu. 1952. “A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons.” The Journal of Chemical Physics 20 (4): 722–25. https://doi.org/10.1063/1.1700523.
G. Dyall, Kenneth, and Knut Jr. Faegri. 2007. Introduction to Relativistic Quantum Chemistry. Oxford University Press, Inc.
Gaudin, M. 1976. Diagonalisation d’une classe d’hamiltoniens de spin.” Journal de Physique 37 (10): 1087–98.
Golub, Gene H., and Charles F. Van Loan. 2013. Matrix Computations. Johns Hopkins University Press.
Greiner, Walter, and Joachim Reinhardt. 1996. Field Quantization. Springer Berlin Heidelberg.
Head-Gordon, Martin, Paul E Maslen, and Christopher A White. 1998. “A Tensor Formulation of Many-Electron Theory in a Nonorthogonal Single-Particle Basis.” The Journal of Chemical Physics 108 (2): 616–25.
Helgaker, Trygve. 1998. Gradient Theory.” The Encyclopedia of Computational Chemistry 2: 1157–69.
———. 2016. Derivatives and Properties.”
Helgaker, Trygve U., and Jan Almlöf. 1984. A second‐quantization approach to the analytical evaluation of response properties for perturbation‐dependent basis sets.” International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560260211.
Helgaker, Trygve, Sonia Coriani, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud. 2012. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations.” Chemical Reviews 112 (1): 543–631. https://doi.org/10.1021/cr2002239.
Helgaker, Trygve, and Poul Jørgensen. 1991. An electronic Hamiltonian for origin independent calculations of magnetic properties.” The Journal of Chemical Physics 95 (4): 2595. https://doi.org/10.1063/1.460912.
Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. 2000. Molecular Electronic-Structure Theory. John Wiley & Sons, Ltd. - Chichester. https://doi.org/10.1002/9781119019572.
Henderson, Thomas M., Ireneusz W. Bulik, and Gustavo E. Scuseria. 2015. Pair extended coupled cluster doubles.” The Journal of Chemical Physics 142: 214116. https://doi.org/10.1063/1.4921986.
Ivanov, Vladimir V., Dmitry I. Lyakh, and Ludwik Adamowicz. 2005. New indices for describing the multi-configurational nature of the coupled cluster wave function.” Molecular Physics 103 (15-16): 2131–39. https://doi.org/10.1080/00268970500083283.
Jameson, Cynthia J., and A. D. Buckingham. 1980. Molecular electronic property density functions: The nuclear magnetic shielding density.” The Journal of Chemical Physics 73 (11): 5684–92. https://doi.org/10.1063/1.440045.
Johnson, Paul A., Paul W. Ayers, Peter A. Limacher, Stijn De Baerdemacker, Dimitri Van Neck, and Patrick Bultinck. 2013. A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals.” Computational and Theoretical Chemistry 1003: 101–13.
Johnson, Paul Andrew. 2014. Model Wavefunction Forms to Describe Strong Correlation in Quantum Chemistry.” PhD thesis, McMaster University.
Jusélius, Jonas. 2004. Theoretical investigation of magnetically induced currents in closed-shell molecules.” PhD thesis.
Karadakov, P., O. Castano, and J. L. Calais. 1990a. Simplified antisymmetrized product of geminals wave function for extended systems. I. Delocalized geminals.” The Journal of Chemical Physics 92 (5): 3021–26. https://doi.org/10.1063/1.457898.
———. 1990b. Simplified antisymmetrized product of geminals wave function for extended systems. II. Localized geminals.” The Journal of Chemical Physics 92 (5): 3027–33. https://doi.org/10.1063/1.457899.
Keith, Todd A., and Richard F. W. Bader. 1993. Calculation of magnetic response properties using a continuous set of gauge transformations.” Chemical Physics Letters 210 (1-3): 223–31. https://doi.org/10.1016/0009-2614(93)89127-4.
Kutzelnigg, Werner. 1964. Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many‐Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation.” The Journal of Chemical Physics 40 (12): 3640–47. https://doi.org/10.1063/1.1725065.
Lain, Luis, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, and Gustavo E. Massaccesi. 2015. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach.” Theoretical Chemistry Accounts 134 (7): 1–7. https://doi.org/10.1007/s00214-015-1688-5.
Lanssens, Caitlin. 2016. Method For Making 2-Electron Response Reduced Density Matrices Approximately N-representable.” PhD thesis, Universiteit Gent. https://arxiv.org/abs/1707.01022.
Lanssens, Caitlin, Paul W. Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Klaas Gunst, and Patrick Bultinck. 2018. Method for making 2-electron response reduced density matrices approximately N -representable.” Journal of Chemical Physics 148 (8). https://doi.org/10.1063/1.4994618.
Lazzeretti, P. 2000. Ring currents.” Progress in Nuclear Magnetic Resonance Spectroscopy 36 (1): 1–88. https://doi.org/10.1016/S0079-6565(99)00021-7.
Lazzeretti, P., M. Malagoli, and R. Zanasi. 1994. Electronic current density induced by nuclear magnetic dipoles.” Journal of Molecular Structure: THEOCHEM 313 (3): 299–304. https://doi.org/10.1016/0166-1280(94)85011-9.
Levine, Ira N. 2014. Quantum Chemistry. Pearson Education, Inc.
Lévy-Leblond, Jean Marc. 1967. Nonrelativistic particles and wave equations.” Communications in Mathematical Physics 6 (4): 286–311. https://doi.org/10.1007/BF01646020.
Lewis, Gilbert N. 1916. The atom and the molecule.” Journal of the American Chemical Society 38 (4): 762–85. https://doi.org/10.1021/ja02261a002.
Limacher, Peter A., Paul W. Ayers, Paul A. Johnson, Stijn De Baerdemacker, Dimitri Van Neck, and Patrick Bultinck. 2013. A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals.” Journal of Chemical Theory and Computation 9: 1394–1401.
London, F. 1937. Théorie Quantique des Courants Interatomiques dans les Combinaisons Aromatiques.” Journal de Physique.
Maksic, Z. B. 1981. Construction of Optimal Basis Sets in Approximate Theories of the Electronic Structure of Molecules.” Z. Naturforsch. 36: 373–77.
Mayer, I., and A. Hamza. 2005. Atomic decomposition of identity: General formalism for population analysis and energy decomposition.” International Journal of Quantum Chemistry 103 (6): 798–807. https://doi.org/10.1002/qua.20561.
McWeeny, R. 1960. Some Recent Advances in Density Matrix Theory.” Reviews of Modern Physics 32 (2): 335–69. https://doi.org/10.1103/RevModPhys.32.335.
Miller, William H., Henry F. Schaefer III, Bruce J. Berne, and Gerald A. Segal. 1977. Methods of Electronic Structure Theory. Springer Science+Business Media, LLC.
Mittleman, Marvin H. 1981. Theory of relativistic effects on atoms: Configuration-space Hamiltonian.” Physical Review A 24 (3).
Moler, Cleve, and I. Shavitt. 1978. Report on the Workshop Numerical Algorithms in Chemistry: Algebraic Methods.” NRCC. https://publications.lbl.gov/islandora/object/ir:106852.
Mulliken, R. S. 1955. Electronic population analysis on LCAO-MO molecular wave functions. I.” The Journal of Chemical Physics 23 (10): 1833–40. https://doi.org/10.1063/1.1740588.
Nalewajski, Roman F., and Robert G. Parr. 1982. “Legendre Transforms and Maxwell Relations in Density Functional Theory.” The Journal of Chemical Physics 77 (1): 399–407. https://doi.org/10.1063/1.443620.
Parr, Robert G., Robert A. Donnelly, Mel Levy, and William E. Palke. 1978. “Electronegativity: The Density Functional Viewpoint.” The Journal of Chemical Physics 68 (8): 3801–7. https://doi.org/10.1063/1.436185.
Parr, Robert G., and Ralph G. Pearson. 1983. “Absolute Hardness: Companion Parameter to Absolute Electronegativity.” Journal of the American Chemical Society 105 (26): 7512–16.
Parr, Robert G., and Weitao Yang. 1984. “Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity.” Journal of the American Chemical Society 106 (14): 4049–50.
———. 1989. Density Functional Theory of Atoms and Molecules. Oxford University Press.
Perdew, John P., Robert G. Parr, Mel Levy, and Jose L. Balduz. 1982. “Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy.” Physical Review Letters 49 (23): 1691–94. https://doi.org/10.1103/PhysRevLett.49.1691.
Peskin, Michael E., and Daniel V. Schroeder. 1995. An Introduction to Quantum Field Theory. The Advanced Book Program.
Pipek, János, and Paul G. Mezey. 1989. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions.” The Journal of Chemical Physics 90 (9): 4916–26. https://doi.org/10.1063/1.456588.
Poelmans, Ward. 2015. Variational determination of the two-particle density matrix: the case of doubly-occupied space.” PhD thesis, Universiteit Gent.
Press, William H., Saul A. Teukolsky, William T. Vetterling, and Brian P. Flannery. 2007. Numerical Recipes: The Art of Scientific Computing. Third. Cambridge University Press. https://doi.org/10.2307/1269484.
Pulay, Péter. 1980. Convergence Acceleration of Iterative Sequences. The Case of SCF iIeration.” Chemical Physics Letters 73 (2): 393–98. https://doi.org/10.1016/0009-2614(80)80396-4.
Raffenetti, Richard C., Klaus Ruedenberg, Curtis L. Janssen, and Henry F. Schaefer III. 1992. Efficient use of Jacobi rotations for orbital optimization and localization.” Theoretica Chimica Acta 86: 149–65. https://doi.org/10.1007/BF01113521.
Reiher, Markus, and Alexander Wolf. 2015. Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science. Second. Wiley-VCH Verlag GmbH & Co. KGaA. https://doi.org/10.1002/9783527667550.
Remmert, R. 2010. Theory of Complex Functions. Springer-Verlag New York, Inc. https://doi.org/10.1007/978-1-4612-0939-3.
Ruud, Kenneth, Trygve Helgaker, Keld L. Bak, Poul Jørgensen, and Hans Jørgen Aa. Jensen. 1993. Hartree–Fock limit magnetizabilities from London orbitals.” The Journal of Chemical Physics 99 (5): 3847–59. https://doi.org/10.1063/1.466131.
Saue, Trond. 2002. Post Dirac-Fock-Methods – Properties.” In Relativistic Electronic Structure Theory, Part 1: Fundamentals, edited by P. Schwerdtfeger, 11:333–402. Elsevier Science B.V.
Schey, H. M. 2005. Div Grad Curl and All That. 4th ed. W. W. Norton & Company.
Seeger, Rolf, and John A. Pople. 1977. Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory.” The Journal of Chemical Physics 66 (7): 3045–50. https://doi.org/10.1063/1.434318.
Shannon, Claude E. 1948. A Mathematical Theory of Communication.” The Bell System Technical Journal 27 (July 1928): 379–423. https://doi.org/10.1145/584091.584093.
Siegbahn, Per E. M., Jan Almlöf, Anders Heiberg, and Björn O. Roos. 1981. The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the HNO molecule.” The Journal of Chemical Physics 74 (4): 2384–96. https://doi.org/10.1063/1.441359.
Silver, David M. 1969. Natural Orbital Expansion of Interacting Geminals.” The Journal of Chemical Physics 50 (12): 5108–16. https://doi.org/10.1063/1.1671025.
Soriano, M., and J. J. Palacios. 2014. Theory of projections with nonorthogonal basis sets: Partitioning techniques and effective Hamiltonians.” Physical Review B - Condensed Matter and Materials Physics 90 (7): 1–11. https://doi.org/10.1103/PhysRevB.90.075128.
Stein, Tamar, Thomas M. Henderson, and Gustavo E. Scuseria. 2014. Seniority zero pair coupled cluster doubles theory.” Journal of Chemical Physics 140 (21). https://doi.org/10.1063/1.4880819.
Stevens, R. M., R. M. Pitzee, and W. N. Lipscomb. 1963. Perturbed Hartree-Fock calculations. I. Magnetic susceptibility and shielding in the LiH molecule.” The Journal of Chemical Physics 38 (2): 550–60. https://doi.org/10.1063/1.1733693.
Stuber, J. L, and Josef Paldus. 2003. Symmetry breaking in the independent particle model.” Fundamental World of Quantum Chemistry I: 67–139.
Surján, P. R. 2016. Geminal Approach.” Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 1–8. https://doi.org/10.1016/b978-0-12-409547-2.11468-4.
Surján, Péter. R. 1989. Second Quantized Approach to Quantum Chemistry.
———. 1999. An Introduction to the Theory of Geminals.” Topics in Current Chemistry 203: 63–88. https://doi.org/10.1007/3-540-48972-X_4.
Szabo. 1989. Modern Quantum Chemistry. Dover Publications, Inc. https://doi.org/10.1119/1.1973756.
Tsuchimochi, Takashi, and Gustavo E. Scuseria. 2010. Communication: ROHF theory made simple.” Journal of Chemical Physics 133 (14). https://doi.org/10.1063/1.3503173.
Valiant, L. G. 1979. The complexity of computing the permanent.” Theoretical Computer Science 8: 189–201. https://doi.org/10.1016/0304-3975(79)90044-6.
Van Raemdonck, Mario. 2017. Seniority as a tool for truncating configuration interaction wave functions, and constructing pair Hamiltonians.” PhD thesis, Universiteit Gent.
Van Raemdonck, Mario, Diego R. Alcoba, Ward Poelmans, Stijn De Baerdemacker, Alicia Torre, Luis Lain, Gustavo E. Massaccesi, Dimitri Van Neck, and Patrick Bultinck. 2015. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.” Journal of Chemical Physics 143 (10). https://doi.org/10.1063/1.4930260.
Vyboishchikov, Sergei F., and Pedro Salvador. 2006. Ab initio energy partitioning at the correlated level.” Chemical Physics Letters 430 (1-3): 204–9. https://doi.org/10.1016/j.cplett.2006.08.124.
Weinstein, Harel, Ruben Pauncz, and Maurice Cohen. 1971. Localized molecular orbitals.” Advances in Atomic and Molecular Physics 7 (C): 97–140. https://doi.org/10.1016/S0065-2199(08)60359-0.
Wilson, Stephen, and Geerd H. F. Diercksen. 1992. Methods in computational molecular physics. Springer Science+Business Media New York. https://doi.org/10.1016/0097-8485(85)80023-1.
Yang, Weitao, and Wilfried J. Mortier. 1986. “The Use of Global and Local Molecular Parameters for the Analysis of the Gas-Phase Basicity of Amines.” Journal of the American Chemical Society 108 (19): 5708–11.
Yang, Weitao, Robert G. Parr, and R. Pucci. 1984. “Electron Density, Kohnsham Frontier Orbitals, and Fukui Functions.” The Journal of Chemical Physics 81 (6): 2862–63. https://doi.org/10.1063/1.447964.