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- W2059628881 abstract "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." @default.
- W2059628881 created "2016-06-24" @default.
- W2059628881 creator A5057385510 @default.
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- W2059628881 date "2009-04-13" @default.
- W2059628881 modified "2023-10-17" @default.
- W2059628881 title "Rethinking linearized coupled-cluster theory" @default.
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- W2059628881 doi "https://doi.org/10.1063/1.3115467" @default.
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