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Analytical gradient...
Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
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- Brumboiu, Iulia E., 1987- (författare)
- KTH,Teoretisk kemi och biologi,Pohang Univ Sci & Technol POSTECH, Dept Chem, Pohang 37673, South Korea
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- Rehn, Dirk R. (författare)
- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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- Dreuw, Andreas (författare)
- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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- Rhee, Young Min (författare)
- Korea Adv Inst Sci & Technol, Dept Chem, Daejeon 34141, South Korea.
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- AIP Publishing, 2021
- 2021
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 155:4
- Relaterad länk:
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https://doi.org/10.1...
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https://aip.scitatio...
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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
- Expressions for analytical molecular gradients of core-excited states have been derived and implemented for the hierarchy of algebraic diagrammatic construction (ADC) methods up to extended second-order within the core-valence separation (CVS) approximation. We illustrate the use of CVS-ADC gradients by determining relaxed core-excited state potential energy surfaces and optimized geometries for water, formic acid, and benzene. For water, our results show that in the dissociative lowest core-excited state, a linear configuration is preferred. For formic acid, we find that the O K-edge lowest core-excited state is non-planar, a fact that is not captured by the equivalent core approximation where the core-excited atom with its hole is replaced by the "Z + 1" neighboring atom in the periodic table. For benzene, the core-excited state gradients are presented along the Jahn-Teller distorted geometry of the 1s -> pi* excited state. Our development may pave a new path to studying the dynamics of molecules in their core-excited states.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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