Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory
โ Scribed by Korona, Tatiana; Jeziorski, Bogumil
- Book ID
- 118743786
- Publisher
- American Institute of Physics
- Year
- 2008
- Tongue
- English
- Weight
- 450 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0021-9606
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๐ SIMILAR VOLUMES
## Abstract We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S~N~2) reactions involving, amongst others, nucleophilic attack at carbon, nitro
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