Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Andrew M. Sand, Chad E. Hoyer, Kamal Sharkas, Katherine M. Kidder, Roland Lindh, Donald G. Truhlar, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

37 Scopus citations


Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present analytical gradients for multiconfiguration pair-density functional theory (MC-PDFT) when used with a state-specific complete active space self-consistent field reference wave function. Our approach constructs a Lagrangian that is variational in all wave function parameters. We find that MC-PDFT locates equilibrium geometries for several small- to medium-sized organic molecules that are similar to those located by complete active space second-order perturbation theory but that are obtained with decreased computational cost.

Original languageEnglish (US)
Pages (from-to)126-138
Number of pages13
JournalJournal of Chemical Theory and Computation
Issue number1
StatePublished - Jan 9 2018

Bibliographical note

Publisher Copyright:
© 2017 American Chemical Society.


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