The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
A quadratically convergent MCSCF method for the simultaneous optimization of several states
Abstract
A quadratically convergent MCSCF method is described which allows one to optimize an energy average of several states with arbitrary weight factors. An analysis of the problems connected with the variational determination of excited states is given and it is concluded that the averaging method is a natural solution to these problems. In the energy expansion minimized in each iteration, certain cubic and higher order terms can be included. It is demonstrated that this greatly facilitates convergence in cases where the Hessian matrix of second energy derivatives has many negative eigenvalues. Several approximations to the exact quadratically convergent scheme, which are useful when calculating potential surfaces, are discussed.
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Citations
Cites
Successive Approximations by the Rayleigh-Ritz Variation Method
MacDonald, J. K. L. (1933) · Physical Review · doi:10.1103/physrev.43.830 · Cited by 743
Numerische Berechnung der 2S-Terme von Ortho- und Par-Helium
Hylleraas, E. A., & Undheim, B. (1930) · The European Physical Journal A · doi:10.1007/bf01397263 · Cited by 528
Werner, H.-J., & Meyer, W. (1980) · The Journal of Chemical Physics · doi:10.1063/1.440384 · Cited by 392
Self-citationLiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3
Docken, K. K., & Hinze, J. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1678164 · Cited by 370
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
MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem
Ruedenberg, K., Cheung, L. M., & Elbert, S. T. (1979) · International Journal of Quantum Chemistry · doi:10.1002/qua.560160511 · Cited by 322
Optimization 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
Banerjee, A., & Grein, F. (1977) · The Journal of Chemical Physics · doi:10.1063/1.434061 · Cited by 73
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Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
Ben-Nun, M., Quenneville, J., & Martínez, T. J. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp994174i · Cited by 834
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
Measurement and laser control of attosecond charge migration in ionized iodoacetylene
Kraus, P. M., Mignolet, B., Baykusheva, D., Rupenyan, A., Horný, L., Penka, E. F., Grassi, G., Tolstikhin, O. I., Schneider, J., Jensen, F., et al. (2015) · Science · doi:10.1126/science.aab2160 · Cited by 628
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
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
- Werner, H.-J., & Meyer, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1981-05-15
- Volume
- 74
- Issue
- 10
- Pages
- 5794-5801
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2045191202
- Cited by
- 549
- References
- 9
- FWCI
- 10.90
- Type
- journal article
- Language
- en
- Open access
- closed
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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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