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Minimum-Energy Coni...
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
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- Calio, Paul B. (författare)
- Univ Chicago, James Franck Inst, Chicago Ctr Theoret Chem, Chicago Ctr Theoret Chem,Dept Chem, Chicago, IL 60637 USA.
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- Hermes, Matthew R. (författare)
- Univ Chicago, James Franck Inst, Chicago Ctr Theoret Chem, Chicago Ctr Theoret Chem,Dept Chem, Chicago, IL 60637 USA.
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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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- Fernández Galván, Ignacio, 1977- (författare)
- Uppsala universitet,Organisk kemi
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- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Organisk kemi
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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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- Gagliardi, Laura (författare)
- Univ Chicago, James Franck Inst, Chicago Ctr Theoret Chem, Chicago Ctr Theoret Chem,Dept Chem, Chicago, IL 60637 USA.;Argonne Natl Lab, Lemont, IL 60439 USA.
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Univ Chicago, James Franck Inst, Chicago Ctr Theoret Chem, Chicago Ctr Theoret Chem,Dept Chem, Chicago, IL 60637 USA Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA. (creator_code:org_t)
- American Chemical Society (ACS), 2024
- 2024
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 128:9, s. 1698-1706
- 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
- Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical intersections. In this work, we develop interstate coupling vectors (ISCs) for CMS-PDFT in the OpenMolcas and PySCF/mrh electronic structure packages. Yet, the main focus of this work is using ISCs to calculate minimum-energy conical intersections (MECIs) by CMS-PDFT. This is performed using the projected constrained optimization method in OpenMolcas, which uses ISCs to restrain the iterations to the conical intersection seam. We optimize the S1/S0 MECIs for ethylene, butadiene, and benzene and show that CMS-PDFT gives smooth PESs in the vicinities of the MECIs. Furthermore, the CMS-PDFT MECIs are in good agreement with the MECI calculated by the more expensive XMS-CASPT2 method.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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