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Results: 1-7 |
Results: 7
Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(N)2 reaction F-+CH3F -> FCH3+F-: A qualitative rule to predict success or failure of GGAs
Authors: Gritsenko, OV Ensing, B Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(N)2 reaction F-+CH3F -> FCH3+F-: A qualitative rule to predict success or failure of GGAs, J PHYS CH A, 104(37), 2000, pp. 8558-8565
Origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field - art. no. 012507
Authors: Gritsenko, OV van Gisbergen, SJA Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field - art. no. 012507, PHYS REV A, 6201(1), 2000, pp. 2507
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
Authors: Schipper, PRT Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: Prt. Schipper et al., Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials, J CHEM PHYS, 112(3), 2000, pp. 1344-1352
Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials
Authors: Gritsenko, OV Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials, INT J QUANT, 76(3), 2000, pp. 407-419
Electric field dependence of the exchange-correlation potential in molecular chains
Authors: van Gisbergen, SJA Schipper, PRT Gritsenko, OV Baerends, EJ Snijders, JG Champagne, B Kirtman, B
Citation: Sja. Van Gisbergen et al., Electric field dependence of the exchange-correlation potential in molecular chains, PHYS REV L, 83(4), 1999, pp. 694-697
Benchmark calculations of chemical reactions in density functional theory:Comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H-2+H and H-2+H-2 reactions
Authors: Schipper, PRT Gritsenko, OV Baerends, EJ
Citation: Prt. Schipper et al., Benchmark calculations of chemical reactions in density functional theory:Comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H-2+H and H-2+H-2 reactions, J CHEM PHYS, 111(9), 1999, pp. 4056-4067
Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials
Authors: Gritsenko, OV Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials, CHEM P LETT, 302(3-4), 1999, pp. 199-207
Risultati: 1-7 |