Analytic Gradients for Complete Active Space Pair-Density Functional Theory

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...

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Published inJournal of chemical theory and computation Vol. 14; no. 1; pp. 126 - 138
Main Authors Sand, Andrew M, Hoyer, Chad E, Sharkas, Kamal, Kidder, Katherine M, Lindh, Roland, Truhlar, Donald G, Gagliardi, Laura
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 09.01.2018
Subjects
Density functional theory
Functionally gradient materials
Mathematical analysis
Molecular chains
Organic chemistry
Perturbation theory
Quantum mechanics
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Summary: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.
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ISSN:1549-9618
1549-9626
1549-9626
DOI:10.1021/acs.jctc.7b00967