An alternative to pseudopotentials: a core—valence approximation scheme for molecular calculations |
| |
| Authors: | JC Campbell IH Hillier VR Saunders |
| |
| Institution: | Chemistry Department, University of Manchester, Manchester M13 9PL, UK;S.R.C. Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK |
| |
| 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. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
