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Results: 1-12 |
Results: 12
The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+), J PHYS CH A, 105(40), 2001, pp. 9211-9218
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field - art. no. 042506
Authors: Gritsenko, OV Baerends, EJ
Citation: Ov. Gritsenko et Ej. Baerends, Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field - art. no. 042506, PHYS REV A, 6404(4), 2001, pp. 2506
Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region, J CHEM PHYS, 114(2), 2001, pp. 652-660
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
New perspectives of the weighted spin-density approximation: gradient corrections and the valence-only approach
Authors: Gritsenko, OV Cordero, NA Rubio, A Alonso, JA
Citation: Ov. Gritsenko et al., New perspectives of the weighted spin-density approximation: gradient corrections and the valence-only approach, J MOL ST-TH, 501, 2000, pp. 153-166
Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory
Authors: Gritsenko, OV van Gisbergen, SJA Gorling, A Baerends, EJ
Citation: Ov. Gritsenko et al., Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory, J CHEM PHYS, 113(19), 2000, pp. 8478-8489
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: 1-12 |