Our recently developed and tested unitary multiconfigurational coupled-cluster electronic wavefunction method is extended to permit, for the first time, the analytical evaluation of energy derivatives. The unitary nature of this method admits a variational energy functional whose stationary nature p
Analytical gradient evaluation in coupled-cluster theory
β Scribed by George Fitzgerald; Robert Harrison; William D. Laidig; Rodney J. Bartlett
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 287 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0009-2614
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