✦ LIBER ✦
Direct minimization in mc scf theory. the quasi-newton method
✍ Scribed by Richard H.A. Eade; Michael A. Robb
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 532 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The efficiency of the use of a diagonal approximation to the hessian matrix coupled with a quasi-Newton updating method in MC SCF calculations is examined. In general, satisfactory convergence is obtained provided the CI expansion corresponds to a full valence shell CL