The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
Abstract
A density matrix formulation is presented of the super-C I and Newton-Raphson methods in complete active space SCF (CASSCF) calculations. The CASSCF method is a special form of the MC-SCF method, where the C I wave function is assumed to be complete in a subset of the orbital space (the active space), leaving the remaining orbitals doubly occupied in all configurations. Explicit formulas are given for all matrix elements in the super-C I method and the first and second derivatives in the Newton-Raphson formulation. The similarities between the two methods are pointed out and the differences in the detailed formulations are discussed. Especially interesting is the fact, that while the second derivatives can be expressed in terms of first and second order density matrices, the matrix elements between the super-C I states involve also the third order density matrix in some cases.
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Cites
Löwdin, P.-O. (1955) · Physical Review · doi:10.1103/physrev.97.1474 · Cited by 3,587
Some Recent Advances in Density Matrix Theory
McWeeny, R. (1960) · Reviews of Modern Physics · doi:10.1103/revmodphys.32.335 · Cited by 1,460
MC-SCF. I. The multi-configuration self-consistent-field method
Hinze, J. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1680022 · Cited by 341
Generalized brillouin theorem for multiconfigurational SCF theories
Levy, B. C., & Berthier, G. (1968) · International Journal of Quantum Chemistry · doi:10.1002/qua.560020210 · Cited by 337
Self-citationOptimization of orbitals for multiconfigurational reference states
Dalgaard, E., & Jo/rgensen, P. (1978) · The Journal of Chemical Physics · doi:10.1063/1.437049 · Cited by 275
Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem
Grein, F., & Chang, T. (1971) · Chemical Physics Letters · doi:10.1016/0009-2614(71)80612-7 · Cited by 138
Molecular MC – SCF calculations
Lévy, B. (1970) · International Journal of Quantum Chemistry · doi:10.1002/qua.560040307 · Cited by 116
Convergence behavior of some multiconfiguration methods
Banerjee, A., & Grein, F. (1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100110 · Cited by 63
Cited by
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
A unitary multiconfigurational coupled-cluster method: Theory and applications
Hoffmann, M. R., & Simons, J. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454125 · Cited by 193
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Siegbahn, P., Heiberg, A., Roos, B., & Levy, B.
- Venue
- Physica Scripta
- Publisher
- IOP Publishing
- Published
- 1980-01-01
- Volume
- 21
- Issue
- 3-4
- Pages
- 323-327
- ISSN
- 0031-8949 (ISSN-L)
- 1402-4896
- OpenAlex
- W2089166276
- Cited by
- 746
- References
- 8
- FWCI
- 11.64
- Type
- journal article
- Language
- en
- Open access
- closed
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- Siegbahn, P., Heiberg, A., Roos, B., & Levy, B. (1980). A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method. Physica Scripta. https://doi.org/10.1088/0031-8949/21/3-4/014
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