Optimization of SCF LCAO wave functions
- 1 July 1970
- journal article
- research article
- Published by Taylor & Francis Ltd in Molecular Physics
- Vol. 19 (1), 55-63
- https://doi.org/10.1080/00268977000101001
Abstract
The determination of expressions for derivatives of the SCF energy with regard to both linear and non-linear parameters in the LCAO formulation enables powerful minimization methods to be used to derive optimum values of these parameters.Keywords
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