The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Calculation of transition density matrices by nonunitary orbital transformations
Abstract
An efficient scheme for calculating one‐ and two‐electron transition density matrices for two wave functions is described. The method applies to CAS (complete active space) wave functions and certain multireference CI expansions. The orbital sets of the two wave functions are not assumed to be equal. They are transformed to a biorthonormal basis, and the corresponding transformation of the CI coefficients is carried out directly, using the one‐electron coupling coefficients.
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Cites
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
Roos, B. O., Taylor, P. R., & Sigbahn, P. E. M. (1980) · Chemical Physics · doi:10.1016/0301-0104(80)80045-0 · Cited by 3,983
Löwdin, P.-O. (1955) · Physical Review · doi:10.1103/physrev.97.1474 · Cited by 3,587
Siegbahn, P. E. M., Almlöf, J., Heiberg, A., & Roos, B. O. (1981) · The Journal of Chemical Physics · doi:10.1063/1.441359 · Cited by 1,210
A new method for large-scale Cl calculations
Roos, B. (1972) · Chemical Physics Letters · doi:10.1016/0009-2614(72)80140-4 · Cited by 516
Siegbahn, P. E. M. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439365 · Cited by 349
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Metadata
- Authors
- Malmqvist, P. Å.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1986-10
- Volume
- 30
- Issue
- 4
- Pages
- 479-494
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2112633982
- Cited by
- 388
- References
- 5
- FWCI
- 2.58
- Type
- journal article
- Language
- en
- Open access
- closed
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- Malmqvist, P. Å. (1986). Calculation of transition density matrices by nonunitary orbital transformations. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560300404
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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