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Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde
Abstract
The previously developed formalism for the calculation of the analytic multireference (MR) CI energy gradient with respect to nuclear coordinates based on a single-state MCSCF calculation was extended to the case of state-averaged MCSCF. This extension is of particular importance for calculations of electronically excited states and enables automatic high-level geometry optimizations and saddle point searches on excited-state energy surfaces. Beyond MR-CI, the present analytic gradient method is also available for the MR-ACPF/AQCC methods including size-extensivity corrections for the multireference case. Full geometry optimizations for six electronic states of formaldehyde (valence and Rydberg states) are reported.
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Cited by
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Self-citationMultireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
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Metadata
- Authors
- LISCHKA, H., DALLOS, M., & SHEPARD, R.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 2002-06-10
- Volume
- 100
- Issue
- 11
- Pages
- 1647-1658
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W2044843592
- Cited by
- 201
- References
- 0
- FWCI
- 5.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- LISCHKA, H., DALLOS, M., & SHEPARD, R. (2002). Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde. Molecular Physics. https://doi.org/10.1080/00268970210155121
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