The recently developed state-selective (SS) multi-reference (MR) coupled-cluster (CC) method is applied to a prototype molecular system composed of eight hydrogen atoms. To obtain a better description of the zeroth-order wavefunction in the quasidegenerate region, we employ orbitals resulting from t
โฆ LIBER โฆ
A multi-configuration reference CEPA method based on pair natural orbitals
โ Scribed by Reinhold Fink; Volker Staemmler
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 933 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1432-2234
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