| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384702 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠The application of the CCSD(T) approach has been extended to multireference cases by 'tailoring' the underlying CCSD approach. ⺠The resulting TCCSD(T) method is believed to provide electron correlation energies of 'genuine' multireference quality while having CCSD(T) computational demands. ⺠The method derived is used for calculating the entire potential energy surface for the automerization of cyclobutadiene. The calculated reaction barrier height lies in the middle of the experimental range.
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Authors
Dmitry I. Lyakh, Victor F. Lotrich, Rodney J. Bartlett,