## Abstract A practical method for finding multiβconfigurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers
MC SCF molecular gradients and hessians: Computational aspects
β Scribed by Ajit Banerjee; James O. Jensen; Jack Simons; Ron Shepard
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 1002 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The definition and implementation of a rigorous two-electron integral bound based on Schwarz' inequality both for gradient and hessian calculations is presented. Tests demonstrate the advantages of this easily implemented and effective bound.
A modification of the Roothaan equations was described in a previous work, which aimed to avoid the BSSE at the HartreeαFock level of theory. The resulting Ε½ . scheme was called the self-consistent field for molecular interactions SCF-MI to underline its special usefulness in the computation of inte
This paper presents the theory and the numerics of an isotropic gradient damage formulation within a thermodynamical background. The main motivation is provided by localization computations whereby classical local continuum formulations fail to produce physically meaningful and numerically convergin