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Analytic gradients ...
Analytic gradients for compressed multistate pair-density functional theory
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- Bao, Jie J. (författare)
- Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.
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- Hermes, Matthew R. (författare)
- Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, 5640 S Ellis Ave, Chicago, IL 60637 USA.;Argonne Natl Lab, Lemont, IL 60439 USA.
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- Scott, Thais R. (författare)
- Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, 5640 S Ellis Ave, Chicago, IL 60637 USA.;Argonne Natl Lab, Lemont, IL 60439 USA.
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- Sand, Andrew M. (författare)
- Butler Univ, Dept Chem & Biochem, Indianapolis, IN 46208 USA.
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- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Organisk kemi
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- Gagliardi, Laura (författare)
- Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, 5640 S Ellis Ave, Chicago, IL 60637 USA.;Argonne Natl Lab, Lemont, IL 60439 USA.
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- Truhlar, Donald G. (författare)
- Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.
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Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, 5640 S Ellis Ave, Chicago, IL 60637 USA.;Argonne Natl Lab, Lemont, IL 60439 USA. (creator_code:org_t)
- 2022-09-06
- 2022
- Engelska.
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Ingår i: Molecular Physics. - : Taylor & Francis Group. - 0026-8976 .- 1362-3028. ; 120:19-20
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Analytic gradients
- pair-density functional theory
- electronic structure method
- molecular geometry
- excited states
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- art (ämneskategori)
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