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Showing 1 to 4 of 4 for “"MCSCF"”.
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Aplicação de métodos correlacionados de estrutura eletrônica ao estudo de estados excitados de moléculas em fase gasosa e em solução
… empregados são o SCF multiconfiguracional (MCSCF) e o método de interação de configurações multi-referência, com excitações simples e duplas (MR-CISD). Este último é usado em combinação com o MCSCF, o qual fornece as configurações de referência para, a partir das mesmas, serem feitas as …
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Spin projection of semi-empirical and ab initio unrestricted Hartree-Fock wavefunctions
… self-consistent field with CI. (MCSCF/CI) with those from spin projection. The MCSCF/CI calculations are superior to the UHF plus spin projection calculations. This result will always be observed when the UHF wavefunction is very close to a pure spin state before spin projection. …
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CARS studies of the quenching of excited sulfur atoms by rare gases: Fine structure selectivity in electronic-to-translational energy transfer
… by Ar, Kr, and Xe, respectively. The results of MCSCF-CI calculations of the relevant low-lying Ar-S potential curves suggest that quenching proceeds through a single energetically accessible intersection between molecular terms, which, when correlation and coupling rules are considered, leads …
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Multi-Configurational Investigation of Thermolytic Pathways of Highly Strained Ring Systems
… self consistent field method (MCSCF) with a cc-pVDZ basis set, while energies were computed using multi-reference Möller-Plesset second order perturbation theory (MRMP2) with a cc-pVTZ basis set. A multiconfigurational wavefunction was necessary in order to properly describe the …