Multi-Configuration Self-Consistent-Field Theory
✍ Scribed by Hinze, Jürgen; Roothaan, Clemens C. J.
- Book ID
- 118151034
- Publisher
- Oxford University Press
- Year
- 1967
- Tongue
- English
- Weight
- 898 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0375-9687
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📜 SIMILAR VOLUMES
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
## Abstract The __ab initio__ multiconfiguration self‐consistent‐field (MC SCF) techniques and computer programs of Basch [1, 2] and the __ab initio__ configuration interaction (CI) techniques and programs of Whitten and Hackmeyer [3] have been combined and generalized to form a general technique a