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Møller–Plesset theory for atomic ground state energies
Abstract
Mø–Plesset theory, in which electron correlation energy is calculated by perturbation techniques, is used in second order to calculate energies of the ground states of atoms up to neon. The unrestricted Hartree–Fock (UHF) Hamiltonian is used as the unperturbed system and the technique is then described as unrestricted Mø–Plesset to second order (UMP2). Use of large Gaussian basis sets suggests that the limiting UMP2 energies with a complete basis of s, p, and d functions account for 75–84% of the correlation energy. Preliminary estimates of the contributions of basis functions with higher angular quantum numbers indicate that full UMP2 limits give even more accurate total energies.
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Citations
Cited by
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Self-citationGonzalez-Lafont, A., Truong, T. N., & Truhlar, D. G. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461221 · Cited by 300
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
Cremer, D. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.58 · Cited by 274
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Kutzelnigg, W. (1977) · Methods of Electronic Structure Theory · doi:10.1007/978-1-4757-0887-5_5 · Cited by 120
Metadata
- Authors
- Binkley, J. S., & Pople, J. A.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1975-03
- Volume
- 9
- Issue
- 2
- Pages
- 229-236
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2085980720
- Cited by
- 951
- References
- 0
- FWCI
- 3.69
- Type
- journal article
- Language
- en
- Open access
- closed
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- Binkley, J. S., & Pople, J. A. (1975). Møller–Plesset theory for atomic ground state energies. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560090204
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