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Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system
Abstract
A recently developed theory for calculating analytic first derivatives of the energy for excited states treated by the equation-of-motion coupled-cluster (EOM-CC) method has been implemented and applied to study potential energy surfaces in the HCN/HNC system. The EOM-CC singles and doubles (EOM-CCSD) approximation is used to predict equilibrium structures, energies, dipole moments, harmonic vibrational frequencies and infrared intensities of HCN and HNC isomers in both the à 1A″ and B̃ 1A′ excited states. In addition, the activated complex for HCN→HNC isomerization in these states is investigated theoretically for the first time.
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Cited by
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Matthews, D. A., Cheng, L., Harding, M. E., Lipparini, F., Stopkowicz, S., Jagau, T.-C., Szalay, P. G., Gauss, J., & Stanton, J. F. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004837 · Cited by 729
Self-citationStanton, J. F., & Gauss, J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.468022 · Cited by 608
Self-citationKöhn, A., & Hättig, C. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1597635 · Cited by 390
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Wolf, T. J. A., Myhre, R. H., Cryan, J. P., Coriani, S., Squibb, R. J., Battistoni, A., Berrah, N., Bostedt, C., Bucksbaum, P., Coslovich, G., et al. (2017) · Nature Communications · doi:10.1038/s41467-017-00069-7 · Cited by 197
Metadata
- Authors
- Stanton, J. F., & Gauss, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1994-03-15
- Volume
- 100
- Issue
- 6
- Pages
- 4695-4698
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2031120629
- Cited by
- 170
- References
- 0
- FWCI
- 7.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Stanton, J. F., & Gauss, J. (1994). Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system. The Journal of Chemical Physics. https://doi.org/10.1063/1.466253
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