Re-thinking linearized coupled-cluster theory.
Journal Article
·
· Proposed for publication in the Journal of Chemical Physics.
OSTI ID:967790
- University of Florida, Gainesville, FL
Hermitian linearized coupled-cluster methods have several advantages over more conventional coupled-cluster methods including facile analytical gradients for searching a potential energy surface. A persistent failure of linearized methods, however, is the presence of singularities on the potential energy surface. A simple Tikhonov regularization procedure is introduced that can eliminate this singularity. Application of the regularized linearized coupled-cluster singles and doubles (CCSD) method to both equilibrium structures and transition states shows that it is competitive with or better than conventional CCSD, and is more amenable to parallelization.
- Research Organization:
- Sandia National Laboratories
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 967790
- Report Number(s):
- SAND2008-7723J
- Journal Information:
- Proposed for publication in the Journal of Chemical Physics., Journal Name: Proposed for publication in the Journal of Chemical Physics. Journal Issue: 14 Vol. 130; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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