An efficient algorithm for complete active space valence bond self‐consistent field calculation
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Wei Wu | Sason Shaik | Zhenhua Chen | Jinshuai Song | Wei Wu | S. Shaik | Jinshuai Song | Zhenhua Chen
[1] Peter J. Knowles,et al. A new determinant-based full configuration interaction method , 1984 .
[2] Sason Shaik,et al. Classical valence bond approach by modern methods. , 2011, Chemical reviews.
[3] Jorge Nocedal,et al. On the limited memory BFGS method for large scale optimization , 1989, Math. Program..
[4] Michel Dupuis,et al. A complete active space valence bond (CASVB) method , 1996 .
[5] Philippe C. Hiberty,et al. Compact and accurate valence bond functions with different orbitals for different configurations: application to the two-configuration description of F2 , 1992 .
[6] B. H. Chirgwin,et al. The electronic structure of conjugated systems. VI , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[7] Sason Shaik,et al. Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation , 2002 .
[8] R. Mcweeny,et al. A spin‐free form of valence bond theory , 1988 .
[9] Yirong Mo,et al. Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C−C Bond Lengths , 1996 .
[10] David L. Cooper,et al. Modern Valence Bond Theory , 1997 .
[11] Wei Wu,et al. A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility , 2004, J. Comput. Chem..
[12] Y. Mo,et al. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach , 2000 .
[13] Mario Raimondi,et al. Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations , 1996 .
[14] William A. Goddard,et al. Improved Quantum Theory of Many‐Electron Systems. V. The Spin‐Coupling Optimized GI Method , 1969 .
[15] Fokke Dijkstra,et al. Gradients in valence bond theory , 1999 .
[16] Wei Wu,et al. An efficient algorithm for energy gradients and orbital optimization in valence bond theory , 2009, J. Comput. Chem..
[17] Wei Wu,et al. XMVB : A program for ab initio nonorthogonal valence bond computations , 2005, J. Comput. Chem..
[18] Sason Shaik,et al. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory. , 2009, The journal of physical chemistry. A.
[19] Yuchun Lin,et al. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level. , 2007, The journal of physical chemistry. A.
[20] J. V. Lenthe,et al. ON THE EVALUATION OF NON-ORTHOGONAL MATRIX ELEMENTS , 1991 .
[21] Peter Pulay,et al. Convergence and efficiency of the valence bond self-consistent field method , 1991 .
[22] G. Gallup,et al. The CRUNCH Suite of Atomic and Molecular Structure Programs , 2012 .
[23] J. H. van Lenthe,et al. The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve , 1980 .
[24] William A. Goddard,et al. IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS. II. THE BASIC METHOD. , 1967 .
[25] J. H. van Lenthe,et al. The valence‐bond self‐consistent field method (VB–SCF): Theory and test calculations , 1983 .
[26] Sason Shaik,et al. Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study. , 2008, Journal of chemical theory and computation.
[27] Philippe C. Hiberty,et al. Nature of the Differential Electron Correlation in Three-Electron Bond Dissociations. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals , 1994 .
[28] K. Hirao,et al. A COMPLETE ACTIVE SPACE VALENCE BOND METHOD WITH NONORTHOGONAL ORBITALS , 1997 .
[29] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.
[30] W. Goddard,et al. Generalized valence bond description of bonding in low-lying states of molecules , 1973 .
[31] Sason Shaik,et al. VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model , 2004 .
[32] David L. Cooper,et al. Modern valence bond representations of CASSCF wavefunctions , 1996 .
[33] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[34] David L. Cooper,et al. Fully variational optimization of modern VB wave functions using the CASVB strategy , 1997 .
[35] D. L. Cooper,et al. Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB , 1997 .
[36] D. L. Cooper,et al. Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions , 1996 .
[37] Donald G Truhlar,et al. VBSM: a solvation model based on valence bond theory. , 2008, The journal of physical chemistry. A.
[38] Xiangzhu Li,et al. Bonded tableau unitary group approach to the many-electron correlation problem , 1989 .
[39] Philippe C. Hiberty,et al. Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F2 and FH , 1994 .
[40] Sason Shaik,et al. Breathing-orbital valence bond method – a modern valence bond method that includes dynamic correlation , 2002 .
[41] Lingchun Song,et al. The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study. , 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.
[42] Antonino Famulari,et al. Implementation of gradient-optimization algorithms and force constant computations in BSSE-free direct and conventional SCF approaches , 1998 .
[43] E. Condon. The Theory of Groups and Quantum Mechanics , 1932 .
[44] M. Hamermesh. Group theory and its application to physical problems , 1962 .
[45] J. R. Collins,et al. Practical Valence-Bond Calculations , 1982 .
[46] A. Mullin,et al. Group Theory and its Applications to Physical Problems , 1962 .
[47] Y. Mo,et al. Theoretical analysis of electronic delocalization , 1998 .
[48] J. Paldus,et al. Valence bond approach exploiting Clifford algebra realization of Rumer-Weyl basis , 1992 .
[49] Expansion of molecular orbital wave functions into valence bond wave functions. A simplified procedure , 1978 .