An alternative to pseudopotentials: a core—valence approximation scheme for molecular calculations |
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| Authors: | J.C. Campbell I.H. Hillier V.R. Saunders |
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| Affiliation: | Chemistry Department, University of Manchester, Manchester M13 9PL, UK;S.R.C. Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK |
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| Abstract: | A core—valence approximation scheme is described in which the integral-evaluation time varies as (Nvalence)4 rather than (Ntotal)4. The scheme is based on expanding core—valence overlap distributions in terms of a mono-centric basis centred at the core. The method is illustrated with comparative calculations on NF3 and PCl3. |
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