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 journalArticle

8 Citations (Scopus)

Abstract

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
Volume14
Issue number1
DOIs
StatePublished - Jan 9 2018

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Wave functions
Density functional theory
wave functions
density functional theory
gradients
molecular properties
self consistent fields
perturbation theory
costs
Molecules
Geometry
geometry
Costs
molecules

PubMed: MeSH publication types

  • Journal Article

Cite this

Analytic Gradients for Complete Active Space Pair-Density Functional Theory. / Sand, Andrew M; Hoyer, Chad E.; Sharkas, Kamal; Kidder, Katherine M.; Lindh, Roland; Truhlar, Donald G; Gagliardi, Laura.

In: Journal of Chemical Theory and Computation, Vol. 14, No. 1, 09.01.2018, p. 126-138.

Research output: Contribution to journalArticle

Sand, Andrew M ; Hoyer, Chad E. ; Sharkas, Kamal ; Kidder, Katherine M. ; Lindh, Roland ; Truhlar, Donald G ; Gagliardi, Laura. / Analytic Gradients for Complete Active Space Pair-Density Functional Theory. In: Journal of Chemical Theory and Computation. 2018 ; Vol. 14, No. 1. pp. 126-138.
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