The Configuration Interaction Method: Advances in Highly Correlated Approaches
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[1] Jeppe Olsen,et al. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces , 1988 .
[2] Claus Ehrhardt,et al. The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional , 1985 .
[3] A. Mitrushenkov,et al. Passing the several billion limit in FCI calculations on a mini-computer. A norm-consistent zero CI threshold estimate within the dynamic CI approach , 1995 .
[4] H. Koch,et al. Analytical calculation of full configuration interaction response properties: Application to Be , 1991 .
[5] Stephen R. Langhoff,et al. Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds , 1987 .
[6] Robert J. Harrison,et al. Approximating full configuration interaction with selected configuration interaction and perturbation theory , 1991 .
[7] Manabu Oumi,et al. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions , 1994 .
[8] Stefano Evangelisti,et al. Computation and analysis of the full configuration interaction wave function of some simple systems , 1993 .
[9] P. Taylor,et al. A full CI treatment of the 1A1-3B1 separation in methylene , 1986 .
[10] Nicholas C. Handy,et al. Multi-root configuration interaction calculations , 1980 .
[11] D. Yarkony,et al. Spin-forbidden decay of the dication HS2+ , 1991 .
[12] K. Balasubramanian. The low-lying states of the second-row transition metal hydrides (YH--CdH) , 1990 .
[13] D. Yarkony,et al. A theoretical treatment of thea 3Σ1+ →X1Σ0++ spin‐forbidden dipole‐allowed radiative transition in NO+ , 1991 .
[14] J. V. Lenthe,et al. Benchmark full configuration interaction calculations on the helium dimer , 1995 .
[15] I. Shavitt,et al. An application of perturbation theory ideas in configuration interaction calculations , 1968 .
[16] Francesc Illas,et al. Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm , 1992 .
[17] H. Weyl. The Classical Groups , 1940 .
[18] C. Bauschlicher,et al. Accurate ab initio calculations for the ground states of N2, O2 and F2 , 1987 .
[19] Peter R. Taylor,et al. Accurate quantum chemical calculations , 2007 .
[20] Peter J. Knowles,et al. On the convergence of the Møller-Plesset perturbation series , 1985 .
[21] A. Szabó,et al. Modern quantum chemistry : introduction to advanced electronic structure theory , 1982 .
[22] H. Schaefer,et al. Natural orbitals from single and double excitation configuration interaction wave functions: their use in second‐order configuration interaction and wave functions incorporating limited triple and quadruple excitations , 1992 .
[23] Ernest R. Davidson,et al. Size consistency in the dilute helium gas electronic structure , 1977 .
[24] Per-Åke Malmqvist,et al. Calculation of transition density matrices by nonunitary orbital transformations , 1986 .
[25] James C. Greer,et al. Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space , 1995 .
[26] C. Bauschlicher,et al. Computation of electronic transition moments: the length versus the velocity representation , 1991 .
[27] Robert J. Buenker,et al. Energy extrapolation in CI calculations , 1975 .
[28] K. Balasubramanian,et al. Germanium monochloride (GeCl). Spectroscopic constants and potential energy curves , 1993 .
[29] Jeppe Olsen,et al. On the inherent divergence in the Møller-Plesset series. The neon atom — a test case , 1996 .
[30] Henry F. Schaefer,et al. X- {sup 3}B{sub 1}, a- {sup 1}A{sub 1}, b- {sup 1}B{sub 1}, and c- {sup 1}A{sub 1} electronic states of CH{sub 2} , 1996 .
[31] H. Schaefer,et al. The vibrational frequencies of borane (BH3) : a comparison of high level theoretical results , 1993 .
[32] M. Gould,et al. Spin‐dependent unitary group approach. II. Derivation of matrix elements for spin‐dependent operators , 1993 .
[33] Wlodzislaw Duch,et al. On multireference superdirect configuration interaction in third order , 1994 .
[34] George Pâolya,et al. Applied Combinatorial Mathematics , 1964 .
[35] Péter G. Szalay,et al. New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods , 1996 .
[36] E. Hylleraas,et al. Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium , 1929 .
[37] R. Bartlett,et al. The full CCSDT model for molecular electronic structure , 1987 .
[38] Wlodzislaw Duch. The superdirect configuration interaction method , 1989 .
[39] Włodzisław Duch,et al. A multireference direct CI program based on the symmetric group graphical approach , 1987 .
[40] G. Scuseria,et al. Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H , 1988 .
[41] D. Yarkony,et al. On the radiative lifetime of the (a 4Σ−,v,N,Fi) levels of the CH radical: An ab initio treatment , 1994 .
[42] K. Balasubramanian,et al. Electronic states, ionization potentials, and bond energies of TlHn, InHn, TlH+n, and InH+n (n=1–3) , 1991 .
[43] F. B. Brown,et al. Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis , 1984 .
[44] Peter J. Knowles,et al. Very large full configuration interaction calculations , 1989 .
[45] Ria Broer,et al. Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2− anion , 1988 .
[46] G. Scuseria,et al. An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2 , 1990 .
[47] R. Bartlett,et al. Fifth‐order many‐body perturbation theory for molecular correlation energies , 1989 .
[48] C. Bauschlicher. Full configuration interaction benchmark calculations for titanium monohydride , 1988 .
[49] D. Woon. Benchmark calculations with correlated molecular wave functions. V. The determination of accurate abinitio intermolecular potentials for He2, Ne2, and Ar2 , 1994 .
[50] C. Bauschlicher,et al. A full CI treatment of the 1A1,1B1, and 3B1 states of SiH2 , 1987 .
[51] E. Davidson,et al. Improved Algorithms for the Lowest Few Eigenvalues and Associated Eigenvectors of Large Matrices , 1992 .
[52] Peter J. Knowles,et al. Unlimited full configuration interaction calculations , 1989 .
[53] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[54] R. Bartlett,et al. A coupled cluster approach with triple excitations , 1984 .
[55] C. Bauschlicher,et al. Benchmark full configuration-interaction calculations on HF and NH2 , 1986 .
[56] J. Rychlewski,et al. Many‐electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2 , 1995 .
[57] H. Schaefer,et al. The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects , 1986 .
[58] Jeppe Olsen,et al. Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations , 1989 .
[59] H. Schaefer,et al. The H+5 potential energy hypersurface: Characterization of ten distinct energetically low‐lying stationary points , 1987 .
[60] Gustavo E. Scuseria,et al. The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3 , 1991 .
[61] Thom H. Dunning,et al. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon , 1995 .
[62] Towards a configuration interaction method with flexible spaces , 1990 .
[63] T. Crawford,et al. The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities , 1993 .
[64] M. Hernandez,et al. A semi‐empirical MO theory for ionization potentials and electron affinities , 1977 .
[65] H. Schaefer,et al. The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties , 1988 .
[66] K. Balasubramanian. Energy separations for the electronic states of PH−2,PH2 and PH+2 , 1993 .
[67] Passing the one-quadrillion limit in FCl extrapolations on a personal computer , 1996 .
[68] Robert J. Buenker,et al. Individualized configuration selection in CI calculations with subsequent energy extrapolation , 1974 .
[69] Holger Dachsel,et al. An efficient data compression method for the Davidson subspace diagonalization scheme , 1995 .
[70] S. Langhoff,et al. On the 1A1–3B1 separation in CH2 and SiH2 , 1987 .
[71] Ron Shepard,et al. A data compression method applicable to first‐order convergent iterative procedures , 1990 .
[72] O. Parisel,et al. Second-order perturbation theory using correlated orbitals. I. Full-valence reference functions , 1994 .
[73] John F. Stanton,et al. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .
[74] Rodney J. Bartlett,et al. Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis , 1995 .
[75] Peter J. Knowles,et al. A new determinant-based full configuration interaction method , 1984 .
[76] A wavefunction operator approach to the full-CI problem , 1992 .
[77] C. Sherrill. Full configuration interaction benchmarks for the X̃ 3B1, ã 1A1, b̃ 1B1 and c̃ 1A1 states of methylene , 1997 .
[78] M. Page,et al. Multireference CI Gradients and MCSCF Second Derivatives. , 1984 .
[79] J. Paldus,et al. Unitary group approach to spin‐adapted open‐shell coupled cluster theory , 1995 .
[80] Peter Pulay,et al. The local correlation treatment. II. Implementation and tests , 1988 .
[81] J. Olsen,et al. Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions , 1989 .
[82] W. Kutzelnigg. Pair Correlation Theories , 1977 .
[83] Leszek Meissner,et al. Size-consistency corrections for configuration interaction calculations , 1988 .
[84] Erwin Schrödinger,et al. Über das Verhältnis der Heisenberg‐Born‐Jordanschen Quantenmechanik zu der meinem , 1926 .
[85] R. Mcweeny,et al. Methods Of Molecular Quantum Mechanics , 1969 .
[86] J. Olsen,et al. Spin–orbit coupling constants in a multiconfiguration linear response approach , 1992 .
[87] H. Nakatsuji,et al. Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity , 1993 .
[88] J. P. Malrieu,et al. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions , 1973 .
[89] Per E. M. Siegbahn,et al. Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations , 1980 .
[90] A. D. McLean,et al. An abinitio calculation of ν1 and ν3 for triplet methylene (X̃ 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting Te(ã 1A1) , 1987 .
[91] Rodney J. Bartlett,et al. Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 86, 7041 (1987)] , 1988 .
[92] S. Peyerimhoff,et al. Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low‐Lying States of Formaldehyde , 1970 .
[93] K. Balasubramanian. CAS SCF/CI calculations of low-lying states of SnH2 , 1986 .
[94] B. Roos. The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory , 1992 .
[95] S. Langhoff,et al. The 2D Rydberg series in Al I , 1988 .
[96] Gg Balint-Kurti,et al. Lecture notes in Chemistry , 2000 .
[97] A. D. McLean,et al. On the dissociation energy of Mg2 , 1990 .
[98] C. W. Bauschlicher. On the 3d 64s2 (5D)−3d 74s1 (5F) separation in Fe , 1987 .
[99] R. P. Hosteny,et al. Ab initio study of the π‐electron states of trans‐butadiene , 1975 .
[100] J. Olsen,et al. Core—valence correlation effects on the ground state electron affinity of calcium , 1994 .
[101] C. Ribbing,et al. Spin–orbit coupled excited states in transition metal complexes: A configuration interaction treatment of HCo(CO)4 , 1994 .
[102] M. Head‐Gordon,et al. On the Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method , 1996 .
[103] Peter Pulay,et al. Local configuration interaction: An efficient approach for larger molecules , 1985 .
[104] M. Blomberg,et al. A systematic approach to transition moment calculations , 1988 .
[105] Bernard Pullman,et al. The World of Quantum Chemistry , 1974 .
[106] C. Bauschlicher,et al. Full CI benchmark calculations for several states of the same symmetry , 1987 .
[107] M. Urban,et al. Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the (He)2 dimer, CCSD(T) and CCSDT calculations on the (Ne)2 dimer, and CCSD(T) all-electron and pseudopotential calculations on the dimers from (Ne)2 through (Xe)2 , 1996 .
[108] Stefano Evangelisti,et al. Convergence of an improved CIPSI algorithm , 1983 .
[109] Alistair P. Rendell,et al. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach , 1990 .
[110] B. Roos,et al. A new method for large-scale Cl calculations , 1972 .
[111] C. Bauschlicher,et al. Full CI studies of the collinear transition state for the reaction F+H2→HF+H , 1987 .
[112] John D. Watts,et al. The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method , 1989 .
[113] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[114] The efficient treatment of higher excitations in CI calculations: A comparison of exact and approximate results , 1994 .
[115] Per-Åke Malmqvist. Mathematical Tools in Quantum Chemistry , 1992 .
[116] P. Taylor,et al. Ab initio CI treatment of the termolecular reaction of 3H2: hexagonal H6 , 1989 .
[117] H. Schaefer,et al. A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] method , 1993 .
[118] I. Csizmadia,et al. The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule , 1973 .
[119] J. Karwowski. The Configuration Interaction Approach to Electron Correlation , 1992 .
[120] Ron Shepard,et al. The Analytic Gradient Method for Configuration Interaction Wave Functions , 1995 .
[121] G. Scuseria,et al. A coupled‐cluster study of the electron affinity of the oxygen atom , 1992 .
[122] A. D. McLean,et al. The binding energy of the ground state of Be2 , 1983 .
[123] Àngels Povill,et al. An efficient improvement of the string-based direct selected CI algorithm , 1995 .
[124] H. Schaefer,et al. Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects , 1981 .
[125] P. Claverie,et al. Fully localized bond orbitals and the correlation problem , 1968 .
[126] Alistair P. Rendell,et al. Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3 , 1990 .
[127] R. Bartlett,et al. The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions , 1990 .
[128] P. Jensen,et al. The potential surface and stretching frequencies of X̃ 3B1 methylene (CH2) determined from experiment using the Morse oscillator‐rigid bender internal dynamics Hamiltonian , 1988 .
[129] Jeppe Olsen,et al. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models , 1995 .
[130] John C. Slater,et al. Molecular Energy Levels and Valence Bonds , 1931 .
[131] M. Gould,et al. A unitary group formulation of the complete active space configuration interaction method. II. An approach based on the subgroup chain U(n=n0+n1+n2) = U(n0)×U(n1 +in2) = U(n0)×U(n1)×U(n2) , 1992 .
[132] SINGLE REFERENCE COUPLED CLUSTER AND PERTURBATION THEORIES OF ELECTRONIC EXCITATION ENERGIES , 1997 .
[133] Ernest R. Davidson,et al. CONFIGURATION INTERACTION DESCRIPTION OF ELECTRON CORRELATION , 1974 .
[134] E. Hylleraas,et al. Numerische Berechnung der 2S-Terme von Ortho- und Par-Helium , 1930 .
[135] M. Head‐Gordon,et al. Configuration interaction with single substitutions for excited states of open-shell molecules , 1995 .
[136] Peter R. Taylor,et al. A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2 , 1986 .
[137] Jeppe Olsen,et al. Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory , 1996 .
[138] Jean-Paul Malrieu,et al. Direct selected configuration interaction using a hole-particle formalism , 1992 .
[139] G. Shortley,et al. The Theory of Complex Spectra , 1930 .
[140] H. Schaefer. Methods of Electronic Structure Theory , 1977 .
[141] S. F. Boys. Localized Orbitals and Localized Adjustment Functions , 1966 .
[142] J. Malrieu. The PCILO Method , 1977 .
[143] Stanisl,et al. Many‐body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four‐electron dimers , 1993 .
[144] Henry F. Schaefer,et al. The X̃ 3B1, ã 1A1, b̃ 1B1, and c̃ 1A1 Electronic States of CH2 , 1996 .
[145] Björn O. Roos,et al. The Multiconfigurational (MC) SCF Method , 1983 .
[146] E. Brändas,et al. Dispersion forces, second- and third-order energies☆ , 1968 .
[147] Rodney J. Bartlett,et al. Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions , 1996 .
[148] J. Olsen,et al. Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory , 1996 .
[149] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[150] J. MacDonald,et al. Successive Approximations by the Rayleigh-Ritz Variation Method , 1933 .
[151] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[152] W. D. Allen,et al. The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene , 1987 .
[153] N. Flocke. Symmetric group approach to relativistic CI. IV. Representations of one‐electron spin operators and their products in a symmetric group‐adapted basis of N‐electron spin functions , 1997 .
[154] Analytic energy derivative methods for excited singlet states of the same symmetry as the electronic ground state , 1985 .
[155] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[156] C. Bauschlicher,et al. The computed spectrum of AlC , 1988 .
[157] W. Goddard,et al. Excited States of H2O using improved virtual orbitals , 1969 .
[158] S. Xantheas,et al. Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit , 1992 .
[159] C. Bauschlicher,et al. Full CI benchmark calculations on CH3 , 1987 .
[160] K. Balasubramanian,et al. Electronic states of WH , 1991 .
[161] G. Diercksen,et al. Methods in Computational Molecular Physics , 1983 .
[162] J. Wasilewski. Graphical techniques in the configuration interaction approach based on pure slater determinants , 1989 .
[163] T. Crawford,et al. Benchmark studies of electron correlation in six-electron systems , 1994 .
[164] S. Langhoff,et al. Full configuration interaction benchmark calculations for transition moments , 1988 .
[165] K. Szalewicz,et al. Many‐body theory of exchange effects in intermolecular interactions. Second‐quantization approach and comparison with full configuration interaction results , 1994 .
[166] K. Balasubramanian,et al. Potential energy surfaces for insertion of hafnium atoms into hydrogen , 1991 .
[167] B k approximation applied to CI-SDTQ , 1996 .
[168] Wilfried Meyer,et al. Configuration Expansion by Means of Pseudonatural Orbitals , 1977 .
[169] E. Davidson,et al. Relativistic corrections for methylene , 1980 .
[170] F. Illas,et al. On the performance of atomic natural orbital basis sets: A full configuration interaction study , 1990 .
[171] Peter J. Knowles,et al. A determinant based full configuration interaction program , 1989 .
[172] K. Nishimoto,et al. Theoretical study on the reaction mechanism of excited-state 1,3 hydrogen transfer in formamide , 1988 .
[173] John C. Slater,et al. The Theory of Complex Spectra , 1929 .
[174] John F. Stanton,et al. A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces , 1995 .
[175] Ruben Pauncz,et al. Spin Eigenfunctions: Construction and Use , 1979 .
[176] K. Balasubramanian. Spectroscopic constants and potential energy curves of gallium molecules (Ga2, Ga2-, and Ga2+) , 1990 .
[177] Stefano Evangelisti,et al. A vector and parallel full configuration interaction algorithm , 1993 .
[178] J. Almlöf,et al. Exploiting non-abelian point group symmetry in direct two-electron integral transformations , 1991 .
[179] K. Balasubramanian. Spectroscopic constants and potential energy curves of 47 electronic states of InSb, InSb+, and InSb− , 1990 .
[180] M. Gould,et al. Spin‐dependent unitary group approach to the Pauli–Breit Hamiltonian. II. First order energy level shifts due to spin–spin interaction , 1993 .
[181] B. Roos,et al. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .
[182] Per E. M. Siegbahn,et al. Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functions , 1979 .
[183] P. Knowles,et al. An efficient internally contracted multiconfiguration–reference configuration interaction method , 1988 .
[184] S. Wilson. Four-Index Transformations , 1987 .
[185] D. Yarkony,et al. On the electronic structure of the 2 1A1 state of methylene , 1978 .
[186] J. Malrieu,et al. The full-CI energy of the NH3 molecule in a DZP basis set , 1994 .
[187] A. D. McLean,et al. Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction , 1973 .
[188] Per E. M. Siegbahn,et al. A new direct CI method for large CI expansions in a small orbital space , 1984 .
[189] K. Balasubramanian. Relativistic configuration interaction calculations for polyatomics: Applications to PbH2, SnH2, and GeH2 , 1988 .
[190] Nicholas C. Handy,et al. Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water , 1981 .
[191] S. Langhoff,et al. Theoretical D0 for NH(X 3Σ , 1987 .
[192] C. Bauschlicher,et al. Full CI benchmark calculations for molecular properties , 1987 .
[193] Charles W. Bauschlicher,et al. Theoretical study of the A’ 5Σ+g and C‘ 5Πu states of N2: Implications for the N2 afterglow , 1988 .
[194] K. Balasubramanian,et al. Potential energy surfaces for YH+2 and ZrH+2 , 1989 .
[195] A. Mitrushenkov. Passing the several billions limit in FCI calculations on a mini-computer , 1994 .
[196] T. Martínez,et al. LOCAL WEAK PAIRS SPECTRAL AND PSEUDOSPECTRAL SINGLES AND DOUBLES CONFIGURATION INTERACTION , 1996 .
[197] S. Rettrup,et al. A new symmetric group program for direct configuration interaction studies of molecules , 1987 .
[198] Isaiah Shavitt,et al. The Method of Configuration Interaction , 1977 .
[199] Henry F. Schaefer,et al. Electronic Splitting between the 2B1 and 2A1 States of the NH2 Radical , 1971 .
[200] Wolfram Koch,et al. Theoretical investigations of small multiply charged cations. III. NeN2 , 1986 .
[201] Robert J. Harrison,et al. A parallel implementation of the COLUMBUS multireference configuration interaction program , 1993 .
[202] Graphical unitary group approach to spin–spin interaction , 1992 .
[203] Josef Paldus,et al. Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems , 1974 .
[204] P. Löwdin. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction , 1955 .
[205] N. Handy,et al. Full CI calculations on BH, H2O, NH3, and HF , 1983 .
[206] W. D. Allen,et al. An examination of the 2 1A1 states of formaldehyde and ketene including analytic configuration interaction energy first derivatives for singlet excited electronic states of the same symmetry as the ground state , 1987 .
[207] C. Bauschlicher,et al. On the dissociation energy of BH , 1990 .
[208] Hans-Joachim Werner,et al. The self‐consistent electron pairs method for multiconfiguration reference state functions , 1982 .
[209] Robert J. Harrison,et al. An efficient implementation of the full-CI method using an (n–2)-electron projection space , 1989 .
[210] E. Davidson,et al. An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential , 1981 .
[211] G. Scuseria,et al. Comparison of coupled-cluster methods which include the effects of connected triple excitations , 1990 .
[212] M. Zerner,et al. An examination of perturbation–variational theory and scaling at fifth order , 1988 .
[213] Y. Yamaguchi,et al. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in AB Initio Molecular Electronic Structure Theory , 1994 .
[214] P. Piecuch,et al. A study of 1A1-3B1 separation in CH2 using orthogonally spin-adapted state-universal and state-specific coupled-cluster methods , 1994 .
[215] J. Malrieu,et al. Size-consistent selected configuration interaction calculations. A few tests of efficiency , 1993 .
[216] H.J.J. Van Dam,et al. An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations , 1996 .
[217] Wlodzislaw Duch,et al. Size‐extensivity corrections in configuration interaction methods , 1994 .
[218] J. Malrieu,et al. Multireference self‐consistent size‐consistent singles and doubles configuration interaction for ground and excited states , 1994 .
[220] K. Balasubramanian. Geometries and bond energies of GaHn and GaHn+ (n=1–3) , 1989 .
[221] Emily A. Carter,et al. Pseudospectral full configuration interaction , 1992 .
[222] W. Goddard,et al. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions , 1977 .
[223] J. Paldus,et al. Unitary group based state specific open-shell-singlet coupled-cluster method: Application to ozone and comparison with Hilbert and Fock space theories , 1995 .
[224] J. M. Bofill,et al. A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI) , 1995 .
[225] Joseph G. Hoffman,et al. Quantum Theory of Atoms, Molecules and the Solid State: A Tribute to John C. Slater , 1967 .
[226] W. Kutzelnigg,et al. CID and CEPA calculations with linear r12 terms , 1991 .
[227] P. Taylor,et al. Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation , 1996 .
[228] W. C. Ermler,et al. Spin-orbit configuration-interaction study of valence and Rydberg states of LiBe , 1992 .
[229] Per E. M. Siegbahn,et al. The Configuration Interaction Method , 1992 .
[230] S. Langhoff,et al. An initio calculations on C2, Si2, and SiC , 1987 .
[231] Henry F. Schaefer,et al. The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule , 1982 .
[232] C. E. Dykstra,et al. An electron pair operator approach to coupled cluster wave functions. Application to He2, Be2, and Mg2 and comparison with CEPA methods , 1981 .
[233] Martin Head-Gordon,et al. Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .
[234] J. Olsen. The Method of Second Quantization , 1992 .
[235] G. D. Purvis,et al. Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations☆ , 1983 .
[236] S. Langhoff,et al. Core–core and core–valence correlation , 1988 .
[237] Robert J. Buenker,et al. A new table-direct configuration interaction method for the evaluation of Hamiltonian matrix elements in a basis of linear combinations of spin-adapted functions , 1995 .
[238] Francesc Illas,et al. Selected versus complete configuration interaction expansions , 1991 .
[239] Robert J. Harrison,et al. A massively parallel multireference configuration interaction program: The parallel COLUMBUS program , 1997 .
[240] Włodzisław Duch,et al. Calculation of the one-electron coupling coefficients in the configuration interaction method , 1986 .
[241] A. Mitrushenkov. Second‐order Epstein–Nesbet correction to ‘‘dynamic’’ configuration interaction energies , 1996 .
[242] R. Bartlett,et al. Erratum: A coupled cluster approach with triple excitations [J. Chem. Phys. 81, 5906 (1984)] , 1985 .
[243] J. M. Bofill,et al. Some remarks on the use of the three-term recurrence method in the configuration interaction eigenvalue problem , 1994 .
[244] E. Hylleraas. The Schrödinger Two-Electron Atomic Problem , 1964 .
[245] Charles W. Bauschlicher,et al. The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations , 1980 .
[246] Björn O. Roos,et al. The CASSCF state interaction method , 1989 .
[247] Per E. M. Siegbahn,et al. Direct configuration interaction with a reference state composed of many reference configurations , 1980 .
[248] Ernest R. Davidson,et al. Configuration interaction calculations on the nitrogen molecule , 1974 .
[249] J. H. van Lenthe,et al. A space‐saving modification of Davidson's eigenvector algorithm , 1990 .
[250] Roberto Ansaloni,et al. A full CI algorithm on the CRAY T3D. Application to the NH3 molecule , 1995 .
[251] Robert J. Buenker,et al. The ground state of the CN+ ion: a multi-reference Ci study , 1980 .
[252] V. Bondybey. Electronic structure and bonding of Be2 , 1984 .
[253] Linus Pauling,et al. Introduction to Quantum Mechanics with Applications to Chemistry , 1935 .
[254] Włodzisław Duch,et al. Symmetric group approach to configuration interaction methods , 1985 .
[255] K. Balasubramanian,et al. Geometries and energies of GeHn and GeH+n (n=1–4) , 1990 .
[256] J. Olsen,et al. Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea , 1991 .
[257] Włodzisław Duch,et al. GRMS or Graphical Representation of Model Spaces , 1986 .
[258] A. Bunge,et al. Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C , 1970 .
[259] F. Illas,et al. Differential correlation effects in chemisorption cluster model calculations: an FCI study , 1991 .
[260] P. Siegbahn. The Direct CI Method , 1983 .
[261] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[262] Robert J. Buenker,et al. Nonorthonormal CI for molecular excited states. I. The sudden polarization effect in 90° twisted ethylene , 1984 .
[263] Henry F. Schaefer,et al. Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions , 1996 .
[264] T. Martínez,et al. Pseudospectral multireference single and double excitation configuration interaction , 1995 .
[265] R. Bartlett,et al. On the singlet–triplet separation in methylene: A critical comparison of single‐ versus two‐determinant (generalized valence bond) coupled cluster theory , 1995 .
[266] Josef Paldus,et al. Vectorizable approach to molecular CI problems using determinantal basis , 1989 .
[267] P. Knowles,et al. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations , 1988 .
[268] Jeppe Olsen,et al. Finite element multiconfiguration Hartree-Fock determination of the atomic quadrupole moment of Ca(3d4s; 1D) , 1992 .
[269] B. Brooks,et al. The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications , 1979 .
[270] Rodney J. Bartlett,et al. A multi-reference coupled-cluster method for molecular applications , 1984 .
[271] K. Balasubramanian. The singlet–triplet splittings in AsH+2, SbH+2, and BiH+2 and bond energies and ionization potentials of AsH2 , 1989 .
[272] Wlodzislaw Duch. Configuration interaction method: the past and future perspectives , 1991 .
[273] Hiroshi Nakatsuji,et al. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories , 1979 .
[274] Roberto Ansaloni,et al. A one billion determinant full CI benchmark on the Cray T3D , 1996 .
[275] Kerstin Andersson,et al. Multiconfigurational second-order perturbation theory , 1995 .
[276] Hiroshi Nakatsuji,et al. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories , 1979 .
[277] J. Olsen,et al. Passing the one-billion limit in full configuration-interaction (FCI) calculations , 1990 .
[278] P. Burton,et al. Full Cl extrapolation compared to explicit full Cl for H2O in a double-zeta basis , 1983 .