DOI: 10.1063/1.1290005. The initial implementation and applications of a general active space coupled cluster method

The initial implementation and applications of a general active space coupled cluster method

10.1063/1.1290005

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general coupled cluster method that allows arbitrary excitations from a single reference-determinant is proposed and tested. The method is based on a generalization of the formalism of spin-strings and provides a unified method for the storage and manipulation of coupled cluster operators. An initial implementation of the method is discussed and used to study the convergence of the coupled cluster hierarchy for H2O and CH2 at equilibrium geometry, employing up to eightfold excitations. The energy and wave function contributions of the various excitation levels are examined. The dissociation curve of HF is also studied. Using single and double excitations from a minimal active space, the coupled cluster dissociation curve for HF shows a largest deviation from full configuration interaction curve of 1.3 mEh, which decreases by an order of magnitude up on the addition of triple excitations out of the active space.

Bibliography

Olsen, J. (2000). The initial implementation and applications of a general active space coupled cluster method. The Journal of Chemical Physics, 113(17), 7140â7148.

Authors 1

Jeppe Olsen (first)

References 26 Referenced 204

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:41 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:40 p.m.)
Indexed	4 days, 16 hours ago (Aug. 26, 2025, 3:04 a.m.)
Issued	24 years, 9 months ago (Nov. 1, 2000)
Published	24 years, 9 months ago (Nov. 1, 2000)
Published Print	24 years, 9 months ago (Nov. 1, 2000)

Funders 0

None

BibTeX

@article{Olsen_2000, title={The initial implementation and applications of a general active space coupled cluster method}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1290005}, DOI={10.1063/1.1290005}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Olsen, Jeppe}, year={2000}, month=nov, pages={7140–7148} }

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