A valence-space-only approach to the calculation of the electronic structure of many electron systems
- 20 April 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 57 (6) , 1305-1316
- https://doi.org/10.1080/00268978600100931
Abstract
A general method for ab initio calculations on many-electron molecular systems is presented here. The variational calculation is confined to the physical ‘valence space’, while the contributions of the ‘core volumes’ are given in terms of atomic constants evaluated separately. A large saving in computational effort and a high degree of accuracy in the results are simultaneously obtained.Keywords
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