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Simple molecular wavefunctions with correlation corrections
Authors:Orlando A. V. Amaral  Roy McWeeny
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
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.
Keywords:
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