期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3115467
关键词
coupled cluster calculations; potential energy surfaces
资金
- University of Florida Alumni Fellowship
- John von Neumann
- United States Department of Energy [DE-AC04-94AL85000]
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.
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