| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577259 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
In this Letter, we introduce a new variant of the completely renormalized equation-of-motion method with singles, doubles, and non-iterative triples (CR-EOMCCSD(T)) that employs a novel strategy of handling the cluster product terms that naturally appears in the EOMCC-type expansion for the trial wavefunction. The new parametrization, as shown on several examples, including the N2, C2, and the ozone molecule, assures the required flexibility of the CR-EOMCCSD(T) approach especially in dealing with the challenging excited states primarily dominated by double excitations.
Related Topics
Physical Sciences and Engineering
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Authors
Karol Kowalski,