The analytic energy gradient of the coupled cluster single, double and linearized triple excitation method (CCSDT-I ) is formulated and computationally implemented. Explicit expressions are given for the closed-shell restricted Hartree-Fock reference case. The analytic CCSDT-1 gradient method scales
✦ LIBER ✦
Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory – what is the most effective triple-excitation method?
✍ Scribed by Yuan He; Zhi He; Dieter Cremer
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 367 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1432-2234
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The coupled-cluster method with singte, double and triple excitations (CCSDT or SUB3) is applied to a system with up to six electrons outside a closed shell. The Ne atom and its ions serve as a test case. Starting from Ne\*+, electrons are added one at a time ah the way to Ne. Ionization potentials