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Second-order perturbation theory with a complete active space self-consistent field reference function
Abstract
The recently implemented second-order perturbation theory based on a complete active space self-consistent field reference function has been extended by allowing the Fock-type one-electron operator, which defines the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks. The computer implementation is now less straightforward and more computer time will be needed in obtaining the second-order energy. The method is illustrated in a series of calculations on N2, NO, O2, CH3, CH2, and F−.
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Citations
Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
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
Self-citationGhigo, G., Roos, B. O., & Malmqvist, P.-Å. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.08.032 · Cited by 1,051
Self-citationMulticonfiguration perturbation theory with imaginary level shift
Forsberg, N., & Malmqvist, P.-Å. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)00669-6 · Cited by 874
Self-citationTHE 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
Metadata
- Authors
- Andersson, K., Malmqvist, P.-Å., & Roos, B. O.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1992-01-15
- Volume
- 96
- Issue
- 2
- Pages
- 1218-1226
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2012778107
- Cited by
- 3,877
- References
- 0
- FWCI
- 31.75
- Type
- journal article
- Language
- en
- Open access
- closed
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- Andersson, K., Malmqvist, P.-Å., & Roos, B. O. (1992). Second-order perturbation theory with a complete active space self-consistent field reference function. The Journal of Chemical Physics. https://doi.org/10.1063/1.462209
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