The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
Abstract
A restricted active space (RAS) wave function is introduced, which encompasses many commonly used restricted CI expansions. A highly vectorized algorithm is developed for full CI and other RAS calculations. The algorithm is based on Slater determinants expressed as products of alphastrings and betastrings and lends itself to a matrix indexing C(Iα, Iβ ) of the CI vector. The major features are: (1) The intermediate summation over determinants is replaced by two intermediate summations over strings, the number of which is only the square root of the number of determinants. (2) Intermediate summations over strings outside the RAS CI space is avoided and RAS calculations are therefore almost as efficient as full CI calculations with the same number of determinants. (3) An additional simplification is devised for MS =0 states, halving the number of operations. For a case with all single and double replacements out from 415 206 Slater determinants yielding 1 136 838 Slater determinants each CI iteration takes 161 s on an IBM 3090/150(VF).
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Cites
Roos, B. O. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch7 · Cited by 1,574
Self-citationA new determinant-based full configuration interaction method
Knowles, P. J., & Handy, N. C. (1984) · Chemical Physics Letters · doi:10.1016/0009-2614(84)85513-x · Cited by 624
A new method for large-scale Cl calculations
Roos, B. (1972) · Chemical Physics Letters · doi:10.1016/0009-2614(72)80140-4 · Cited by 516
Self-citationA new direct CI method for large CI expansions in a small orbital space
Siegbahn, P. E. M. (1984) · Chemical Physics Letters · doi:10.1016/0009-2614(84)80336-x · Cited by 256
Full CI calculations on BH, H2O, NH3, and HF
Harrison, R. J., & Handy, N. C. (1983) · Chemical Physics Letters · doi:10.1016/0009-2614(83)80579-x · Cited by 215
Multi-root configuration interaction calculations
Handy, N. C. (1980) · Chemical Physics Letters · doi:10.1016/0009-2614(80)85158-x · Cited by 144
A b i n i t i o calculations on C2, Si2, and SiC
Bauschlicher, C. W., & Langhoff, S. R. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453080 · Cited by 122
A full CI treatment of Ne atom - a benchmark calculation performed on the NAS CRAY 2
Bauschlicher, C. W., Langhoff, S. R., Taylor, P. R., et al. (1986) · Chemical Physics Letters · doi:10.1016/s0009-2614(86)80131-2 · Cited by 70
GRMS or Graphical Representation of Model Spaces
Duch, W. (1986) · Lecture notes in chemistry · doi:10.1007/978-3-642-93347-9 · Cited by 62
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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
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Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., et al. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20573 · Cited by 271
Metadata
- Authors
- Olsen, J., Roos, B. O., Jo/rgensen, P., & Jensen, H. J. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-08-15
- Volume
- 89
- Issue
- 4
- Pages
- 2185-2192
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2014894160
- Cited by
- 1,082
- References
- 9
- FWCI
- 12.12
- Type
- journal article
- Language
- en
- Open access
- closed
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