Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
β Scribed by Visscher, Lucas; Eliav, Ephraim; Kaldor, Uzi
- Book ID
- 120184932
- Publisher
- American Institute of Physics
- Year
- 2001
- Tongue
- English
- Weight
- 349 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
Intermediate Hamiltonian techniques are used to investigate the problem of multiple solutions of the Fock-space coupled-cluster methods. Two intermediate Hamiitonian schemes are presented, based upon similarity transformations that unlike the wave operator formalism allow for following the complete
The relativistic coupled cluster method is applied to SnH4. Starting from Dirac-Fock four-component spinors, correlation is incorporated at the second-order perturbation theory and coupled cluster singles and doubles levels. Eighteen electrons are correlated to include any core polarization effects.