Pseudospectral contracted configuration interaction from a generalized valence bond reference
- 15 August 1994
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (4) , 2986-2994
- https://doi.org/10.1063/1.467611
Abstract
A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multiconfiguration self-consistent-held calculations on large molecules.Keywords
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