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ABSTRACT:
SUBMITTER: Kjonstad EF
PROVIDER: S-EPMC11360132 | biostudies-literature | 2024 Aug
REPOSITORIES: biostudies-literature
Kjønstad Eirik F EF Angelico Sara S Koch Henrik H
Journal of chemical theory and computation 20240813
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [<i>J. Phys. Chem. Lett.</i> <b>2017,</b> <i>8 ...[more]