Molecular MCSCF calculations by direct minimization
- 1 October 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 30 (4) , 1203-1211
- https://doi.org/10.1080/00268977500102741
Abstract
An MCSCF method using single excitations is described. The wave-function is obtained by direct minimization. An illustrative calculation on LiH indicates that the method is appropriate for the calculation of one-electron properties, especially in bond-breaking geometries.Keywords
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