On the evaluation of analytic energy derivatives for correlated wave functions
- 1 December 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (11), 5031-5033
- https://doi.org/10.1063/1.447489
Abstract
It is shown that to obtain the (2n)th and (2n+1)th energy gradients, it is only necessary to solve equations of the difficulty of the nth order coupled perturbed equations for the orbital and configuration interaction (CI) parameters. For example, to find analytic second and third energy derivatives for CI wave functions, it is only necessary to solve the first order coupled perturbed equations and some related equations, for the effects of orbital rotations. Similar results apply for gradients of energies derived using perturbation theory.Keywords
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