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Møller–Plesset perturbation theory for vibrational wave functions
Abstract
The vibrational self-consistent field wave function is considered as the zeroth order state in a vibrational Møller–Plesset (VMP) perturbation theory. A method for calculating the contributions to arbitrary order is described and implemented. The theoretical background for understanding and analyzing the behavior of convergent and divergent VMP expansions is discussed briefly. Examples of convergent and divergent vibrational Møller–Plesset perturbation series are given and analyzed for two-mode model systems and for a formaldehyde quartic force field. It is found that direct use of high order VMP is problematic for calculation of anharmonic vibrational energies.
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Citations
Cited by
Anharmonic vibrational properties by a fully automated second-order perturbative approach
Barone, V. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824881 · Cited by 1,649
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Baiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Metadata
- Authors
- Christiansen, O.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-09-22
- Volume
- 119
- Issue
- 12
- Pages
- 5773-5781
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994355859
- Cited by
- 204
- References
- 0
- FWCI
- 4.22
- Type
- journal article
- Language
- en
- Open access
- closed
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- Christiansen, O. (2003). Møller–Plesset perturbation theory for vibrational wave functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.1601593
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