Complete multi-configuration self-consistent field theory
β Scribed by A. Veillard; E. Clementi
- Publisher
- Springer
- Year
- 1967
- Tongue
- English
- Weight
- 539 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The __ab initio__ multiconfiguration selfβconsistentβfield (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
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
Multi-configuration self-consistent-field (MCSCF) wavefunctions are often well approximated by valence-bond (VB) type functions the spatial part of which consists of a single product of non-orthogonal orbitals. On the other hand, density-functional theory (DFT) provides a means of approximately calc