ArticleJournal of chemical theory and computation2022
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed, 9 citations in OpenAlex.
- Predicting Excited-State Absorption Spectra from Non-Aufbau Configurations.Journal of chemical theory and computation · 2025Article
- Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer.Chemical science · 2023Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
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Abstract
The use of Δ-self-consistent field (SCF) approaches for studying excited electronic states has received a renewed interest in recent years. In this work, the use of this scheme for calculating excited-state vibrational frequencies is examined. Results from Δ-SCF calculations for a set of representative molecules are compared with those obtained using configuration interaction with single substitutions (CIS) and time-dependent density functional theory (TD-DFT) methods. The use of an approximate spin purification model is also considered for cases where the excited-state SCF solution is spin-contaminated. The results of this work demonstrate that an SCF-based description of an excited-state potential energy surface can be an accurate and cost-effective alternative to CIS and TD-DFT methods.
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