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Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions
Abstract
A quasidegenerate perturbation theory based on multiconfigurational self-consistent-field (MCSCF) reference functions is derived. The perturbation theory derived here is for multistate, where several MCSCF functions obtained by the state-averaged MCSCF method are used as the reference and an effective Hamiltonian is constructed by perturbation calculation. The energies of states interested in are obtained simultaneously by diagonalization of the effective Hamiltonian. An explicit formula of the effective Hamiltonian through second order is derived as well as general formalism, and is applied to calculate potential curves of the system H2, Be–H2, CO, NO, BN, and LiF. The results agree well with those of full configuration interaction or multireference single and double excitation configuration interaction methods for both the ground and the excited states.
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Cited by
Finley, J., Malmqvist, P.-Å., Roos, B. O., & Serrano-Andrés, L. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00252-8 · Cited by 1,539
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
Shiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3633329 · Cited by 561
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Neese, F., Petrenko, T., Ganyushin, D., & Olbrich, G. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.05.019 · Cited by 332
Metadata
- Authors
- Nakano, H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1993-11-15
- Volume
- 99
- Issue
- 10
- Pages
- 7983-7992
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2074824070
- Cited by
- 913
- References
- 0
- FWCI
- 4.91
- Type
- journal article
- Language
- en
- Open access
- closed
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- Nakano, H. (1993). Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.465674
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