Convergence improvement for coupled-cluster calculations
β Scribed by Mosyagin, N S; Eliav, E; Kaldor, U
- Book ID
- 111650793
- Publisher
- Institute of Physics
- Year
- 2001
- Tongue
- English
- Weight
- 64 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0953-4075
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π SIMILAR VOLUMES
Relativistic coupled-cluster calculations including single and double excitations are reported for the ground states of He, Be, Ne and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. The reference state of the single determinant Dirac-Fock wavefunction is calculated in a ba
The dipole moment, polarizabilities and hyperpolarizabilities of Ne, Be, BH, CH+, CO and NNO have been determined using the coupled-cluster and Brueckner coupled-cluster methods. The effect of orbital relaxation on these properties has been investigated implicitly, by carrying out singles and double