Cargando…
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
[Image: see text] Accurate and efficient prediction of dispersion interactions in excited-state complexes poses a challenge due to the complex nature of electron correlation effects that need to be simultaneously considered. We propose an algorithm for computing the dispersion energy in nondegenerat...
Autores principales: | Hapka, Michał, Krzemińska, Agnieszka, Modrzejewski, Marcin, Przybytek, Michał, Pernal, Katarzyna |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405273/ https://www.ncbi.nlm.nih.gov/pubmed/37494637 http://dx.doi.org/10.1021/acs.jpclett.3c01568 |
Ejemplares similares
-
How Much Dispersion Energy Is Included in the Multiconfigurational
Interaction Energy?
por: Hapka, Michał, et al.
Publicado: (2020) -
Multireference Perturbation Theory with Cholesky Decomposition
for the Density Matrix Renormalization Group
por: Freitag, Leon, et al.
Publicado: (2017) -
Dispersion Interactions in Exciton-Localized States.
Theory and Applications to π–π* and n−π*
Excited States
por: Jangrouei, Mohammad Reza, et al.
Publicado: (2022) -
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational
Wave Function Description of Monomers
por: Hapka, Michał, et al.
Publicado: (2021) -
Efficient Adiabatic Connection Approach for Strongly
Correlated Systems: Application to Singlet–Triplet Gaps of
Biradicals
por: Drwal, Daria, et al.
Publicado: (2022)