The DOI matches its Crossref record; 69 of the 69 references it cites were found in a registry or an index.
A new internally contracted multi-reference configuration interaction method
Abstract
We present a new internally contracted multi-reference configuration interaction (MRCI) method which, at the same time, efficiently handles large active orbital spaces, long configuration expansions, and many closed-shell orbitals in the reference function. This is achieved by treating the closed-shell orbitals explicitly, so that all required coupling coefficients and density matrices only depend on active orbital labels. As a result, closed-shell orbitals are handled as efficiently as in a closed-shell single-reference program, and this opens up the possibility to perform high-accuracy MRCI calculations for much larger molecules than before. The enormously complex equations are derived using a new domain-specific computer algebra system and semi-automatically implemented using a newly developed integrated tensor framework. The accuracy and efficiency of the MRCI method is demonstrated with applications to dioxygen-copper complexes with different ligands, some of which involve more than 30 atoms, and to spin-state splittings of ferrocene.
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Cites
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
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An efficient internally contracted multiconfiguration–reference configuration interaction method
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Self-citationAndersson, K., Malmqvist, P.-Å., & Roos, B. O. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462209 · Cited by 3,877
Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements
Dolg, M., Wedig, U., Stoll, H., & Preuss, H. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452288 · Cited by 3,543
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
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Self-citationMolecular Electronic‐Structure Theory
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Basis-set convergence of correlated calculations on water
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Cited by
Shiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3633329 · Cited by 561
Self-citationMalrieu, J. P., Caballol, R., Calzado, C. J., de Graaf, C., & Guihéry, N. (2014) · Chemical Reviews · doi:10.1021/cr300500z · Cited by 434
Metadata
- Authors
- Shamasundar, K. R., Knizia, G., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-08-01
- Volume
- 135
- Issue
- 5
- Pages
- 054101-054101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1985176292
- Cited by
- 345
- References
- 69
- FWCI
- 4.87
- Type
- journal article
- Language
- en
- Open access
- closed
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