The DOI matches its Crossref record; 105 of the 105 references it cites were found in a registry or an index.
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Abstract
▪ Abstract The multiconfiguration self-consistent field (MCSCF) method offers the most general approach to the computation of chemical reactions and multiple electronic states. This review discusses the design of MCSCF wavefunctions for treating these problems and the interpretation of the resulting orbitals and configurations. In particular, localized orbitals are convenient both for selection of the appropriate active space and for understanding the computed results. The computational procedures for optimizing these wavefunctions and the techniques for recovery of dynamical correlation energy are reviewed.
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Citations
Cites
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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An efficient internally contracted multiconfiguration–reference configuration interaction method
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Second-order perturbation theory with a CASSCF reference function
Andersson, K., Malmqvist, P. A., Roos, B. O., Sadlej, A. J., & Wolinski, K. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100377a012 · Cited by 3,331
A second order multiconfiguration SCF procedure with optimum convergence
Werner, H.-J., & Knowles, P. J. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448627 · Cited by 3,182
Knowles, P. J., & Werner, H.-J. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)87412-8 · Cited by 2,858
An efficient second-order MC SCF method for long configuration expansions
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Methods of Electronic Structure Theory
(1977) · Springer eBooks · doi:10.1007/978-1-4757-0887-5 · Cited by 2,727
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Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Shao, Y., Head-Gordon, M., & Krylov, A. I. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1545679 · Cited by 722
Studies of Low-Coordinate Iron Dinitrogen Complexes
Smith, J. M., Sadique, A. R., Cundari, T. R., Rodgers, K. R., Lukat-Rodgers, G., Lachicotte, R. J., Flaschenriem, C. J., Vela, J., & Holland, P. L. (2006) · Journal of the American Chemical Society · doi:10.1021/ja052707x · Cited by 323
Quantum algorithm for obtaining the energy spectrum of molecular systems
Wang, H., Kais, S., Aspuru-Guzik, A., & Hoffmann, M. R. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b804804e · Cited by 109
Metadata
- Authors
- Schmidt, M. W., & Gordon, M. S.
- Venue
- Annual Review of Physical Chemistry
- Publisher
- Annual Reviews
- Published
- 1998-10
- Volume
- 49
- Issue
- 1
- Pages
- 233-266
- ISSN
- 0066-426X (ISSN-L)
- 1545-1593
- OpenAlex
- W2100456799
- Cited by
- 678
- References
- 105
- FWCI
- 2.81
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schmidt, M. W., & Gordon, M. S. (1998). THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS. Annual Review of Physical Chemistry. https://doi.org/10.1146/annurev.physchem.49.1.233
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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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