A modified coupled pair functional approach
- 15 May 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 84 (10) , 5606-5610
- https://doi.org/10.1063/1.449920
Abstract
A modified coupled pair functional (MCPF) method is presented that dramatically improves properties for cases where the Hartree–Fock reference configuration is not a good zeroth-order description of the wave function. This new methodology is compared to singles-plus-doubles configuration interaction and the CPF method of Ahlrichs et al. for the ground states of NiH, CuH, and ZnH.Keywords
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