1. Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models
- Author
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Taka, Ali Abou, Corzo, Hector H, Pribram−Jones, Aurora, and Hratchian, Hrant P
- Subjects
Chemical Sciences ,Physical Chemistry ,Theoretical and Computational Chemistry ,Quantum Theory ,Vibration ,Biochemistry and Cell Biology ,Computer Software ,Chemical Physics ,Physical chemistry ,Theoretical and computational chemistry - 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.
- Published
- 2022