An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
Publication type: Journal Article
Publication date: 1988-12-15
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.455269
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The closed-shell CCSD equations are reformulated in order to achieve superior computational efficiency. Using a spin adaptation scheme based on the unitary group approach (UGA), we have obtained a new set of equations that greatly improves our previous formulation. Based on this scheme we have also derived equations for the closed-shell configuration interaction including all single and double excitations (CISD) case. Both methods have been implemented and tested. For a range of test cases the new CCSD method is more efficient than the earlier CCSD method. The new closed-shell CISD procedure is faster than the shape-driven (SD)GUGA algorithm and the new CCSD scheme is less than two times more computation intensive than SDGUGA CISD per iteration.
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Scuseria G. E., Janssen C. L., SCHAEFER H. F. An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations // Journal of Chemical Physics. 1988. Vol. 89. No. 12. pp. 7382-7387.
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Scuseria G. E., Janssen C. L., SCHAEFER H. F. An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations // Journal of Chemical Physics. 1988. Vol. 89. No. 12. pp. 7382-7387.
Cite this
RIS
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TY - JOUR
DO - 10.1063/1.455269
UR - https://doi.org/10.1063/1.455269
TI - An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
T2 - Journal of Chemical Physics
AU - Scuseria, Gustavo E.
AU - Janssen, Curtis L.
AU - SCHAEFER, HENRY F.
PY - 1988
DA - 1988/12/15
PB - AIP Publishing
SP - 7382-7387
IS - 12
VL - 89
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
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@article{1988_Scuseria,
author = {Gustavo E. Scuseria and Curtis L. Janssen and HENRY F. SCHAEFER},
title = {An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations},
journal = {Journal of Chemical Physics},
year = {1988},
volume = {89},
publisher = {AIP Publishing},
month = {dec},
url = {https://doi.org/10.1063/1.455269},
number = {12},
pages = {7382--7387},
doi = {10.1063/1.455269}
}
Cite this
MLA
Copy
Scuseria, Gustavo E., et al. “An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations.” Journal of Chemical Physics, vol. 89, no. 12, Dec. 1988, pp. 7382-7387. https://doi.org/10.1063/1.455269.
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