The DOI matches its Crossref record; 47 of the 47 references it cites were found in a registry or an index.
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method
Abstract
In order to reduce the number of ineffective configurations in a priori generated configuration spaces, a direct configuration interaction method has been developed which limits the electron occupations of orbital groups making up a total active space. A wave function is specified by first partitioning an active space into an unrestricted number of orbital groups and second by providing limiting values, in the form of minima and maxima, for the electron occupancies of each group. The configuration interaction problem corresponding to all possible determinants satisfying these conditions is solved in a fully direct manner by the use of Slater–Condon expressions in conjunction with single and double replacements. This configuration interaction approach, termed occupation restricted multiple active space-configuration interaction, has also been linked with orbital optimization programs to produce the occupation restricted multiple active space-self consistent field method.
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Cites
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Recent developments in the general atomic and molecular electronic structure system
Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005188 · Cited by 1,443
Self-citationThe OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
Vogiatzis, K. D., Ma, D., Olsen, J., Gagliardi, L., & de Jong, W. A. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4989858 · Cited by 181
Metadata
- Authors
- Ivanic, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-11-08
- Volume
- 119
- Issue
- 18
- Pages
- 9364-9376
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1976251388
- Cited by
- 279
- References
- 47
- FWCI
- 4.43
- Type
- journal article
- Language
- en
- Open access
- closed
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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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