✦ LIBER ✦
Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis
✍ Scribed by Piercarlo Fantucci; Stefano Polezzo; Laura Trombetta
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 347 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
In the frame of direct minimization of MC–SCF energy by an orthogonal transformation of the basis, a new procedure for iteratively solving the orbital equations is presented, in which the orthogonal matrix is calculated by the singular value and vector decomposition of a nonsymmetric matrix. The procedure is applied to the self‐consistent electron pair theory and tested on LiH molecule. Convergence rate and numerical stability are found to be satisfactory.