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• W2576093249 abstract "The general theory of analytic energy gradients is presented for the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method together with an implementation within the singles and doubles approximation. Expressions for the CAP-EOM-CC energy gradient are derived based on a Lagrangian formalism with a special focus on the extra terms arising from the presence of the CAP. Our implementation allows for locating minima on high-dimensional complex-valued potential energy surfaces and thus enables geometry optimizations of resonance states of polyatomic molecules. The applicability of our CAP-EOM-CC gradients is illustrated by computations of the equilibrium structures and adiabatic electron affinities of the temporary anions of formaldehyde, formic acid, and ethylene. The results are compared to those obtained from standard EOM-CC calculations and the advantages of CAP methods are emphasized." @default.
• W2576093249 created "2017-01-26" @default.
• W2576093249 creator A5045088990 @default.
• W2576093249 creator A5079971926 @default.
• W2576093249 date "2017-01-18" @default.
• W2576093249 modified "2023-10-18" @default.
• W2576093249 title "Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method" @default.
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• W2576093249 doi "https://doi.org/10.1063/1.4974094" @default.
• W2576093249 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28109233" @default.
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