Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

Timothy J. Dudley, Yuriy G. Khait, Mark R. Hoffmann

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

A study on molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory (GVVPT2) is presented. The formulas for analytic derivatives of the GVVPT2 energy with respect to nuclear perturbations are presented. It is shown that the modification of the energy denominator, which addresses the intruder-state problem of MRPT is analytically differentiable with respect to nuclear perturbation and only requires the use of matrices available, or directly obtainable, from the underlying multiconfigurational self-consistent field calculation.

Original languageEnglish (US)
Pages (from-to)651-660
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number2
DOIs
StatePublished - Jul 8 2003
Externally publishedYes

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