Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
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 gradient...
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| Main Authors: | , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
29 July 2021
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| In: |
The journal of chemical physics
Year: 2021, Volume: 155, Issue: 4, Pages: 1-16 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0058221 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0058221 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0058221 
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| Author Notes: | Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, and Patrick Norman |
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| 520 | |a 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 → π* excited state. Our development may pave a new path to studying the dynamics of molecules in their core-excited states. | ||
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