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PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states
Abstract
The methods of configuration interaction with double substitutions to pair natural orbitals (PNO−CI) and of the coupled electron pair approximation (CEPA) proposed by W. Meyer are improved by combination with a new scheme of the calculation of the pair natural orbitals (PNO) and an efficient iterative scheme for the diagonalization of the CI matrix. The relevant matrix elements for the closed shell case are tabulated, the quantities that are pertinent for an analysis of the correlation energy are defined, and the organization of the computer programs is described.
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Cites
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Čížek, J. (1966) · The Journal of Chemical Physics · doi:10.1063/1.1727484 · Cited by 3,074
Self-Consistent Field Theory for Open Shells of Electronic Systems
Roothaan, C. C. J. (1960) · Reviews of Modern Physics · doi:10.1103/revmodphys.32.179 · Cited by 1,976
Some Recent Advances in Density Matrix Theory
McWeeny, R. (1960) · Reviews of Modern Physics · doi:10.1103/revmodphys.32.335 · Cited by 1,460
Short-range correlations in nuclear wave functions
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Coester, F. (1958) · Nuclear Physics · doi:10.1016/0029-5582(58)90280-3 · Cited by 1,106
Meyer, W. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1679283 · Cited by 1,004
Paldus, J., Čížek, J., & Shavitt, I. (1972) · Physical Review A · doi:10.1103/physreva.5.50 · Cited by 913
Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations
Sinanoğlu, O. (1962) · The Journal of Chemical Physics · doi:10.1063/1.1732596 · Cited by 535
Many-Body Perturbation Theory Applied to Atoms
Kelly, H. P. (1964) · Physical Review · doi:10.1103/physrev.136.b896 · Cited by 503
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Pulay, P., & Saeb�, S. (1986) · Theoretica Chimica Acta · doi:10.1007/bf00526697 · Cited by 542
Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method
Saebo/, S., & Pulay, P. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452293 · Cited by 461
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Self-citation
Metadata
- Authors
- Ahlrichs, R., Lischka, H., Staemmler, V., & Kutzelnigg, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1975-02-15
- Volume
- 62
- Issue
- 4
- Pages
- 1225-1234
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1985502232
- Cited by
- 318
- References
- 28
- FWCI
- 16.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ahlrichs, R., Lischka, H., Staemmler, V., & Kutzelnigg, W. (1975). PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states. The Journal of Chemical Physics. https://doi.org/10.1063/1.430637
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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