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- Sand, Andrew M.Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
- Article/chapterEnglish2018
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- 2017-12-26
- AMER CHEMICAL SOC,2018
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- LIBRIS-ID:oai:DiVA.org:uu-341587
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-341587URI
- https://doi.org/10.1021/acs.jctc.7b00967DOI
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- Summary in:English
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- 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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- Hoyer, Chad E.Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
- Sharkas, KamalUniv Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
- Kidder, Katherine M.Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
- Lindh, Roland,1958-Uppsala universitet,Teoretisk kemi(Swepub:uu)rolli621 (author)
- Truhlar, Donald G.Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
- Gagliard, LauraUniv Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (author)
- Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.Teoretisk kemi (creator_code:org_t)
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- In:Journal of Chemical Theory and Computation: AMER CHEMICAL SOC14:1, s. 126-1381549-96181549-9626
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