Simple molecular wavefunctions with correlation corrections |
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Authors: | Orlando A. V. Amaral Roy McWeeny |
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Affiliation: | 1. Department of Chemistry, University of Sheffield, UK 2. Departamento de Fisica, Universidade de Brasilia, Brasilia, Brazil 3. Istituto di Chimica Fisica, Università di Pisa, Pisa, Italy
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Abstract: | It is shown that the main deficiencies of wavefunctions of Hartree-Fock type (wrong dissociation behavior and absence of correlation between electrons of unlike spin) may be corrected by a simple method. Just sufficient CI is admitted to ensure qualitatively correct dissociation, while the short-range correlation energy is estimated with the Colle-Salvetti functional. Potential energy curves for H2 and LiH are computed at various levels of approximation and the main features of the method are discussed. |
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