Elsevier

Chemical Physics Letters

Volume 122, Issue 6, 27 December 1985, Pages 585-590
Chemical Physics Letters

On the efficient evaluation of analytic energy gradients

https://doi.org/10.1016/0009-2614(85)87275-4Get rights and content

Abstract

Methods for the efficient evaluation of analytic energy gradients with correlated wavefunctions are discussed. It is concluded that no gradient, and in particular the CI gradient with MC SCF orbitals, requires the storage or transformation of the atomic orbital derivative integrals.

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