The direct MC-SCF approach for modest active spaces is evaluated for (a) extended basis sets on small molecules and (b) modest sets on extended systems. An algorithm that scales as n,'N' ( na= number of active orbitals, N= number of AO) using Fock matrices appears to be quite efficient until n, gets
✦ LIBER ✦
AN EVALUATION OF THREE “ALTERNATIVE” SELECTION PROCEDURES
✍ Scribed by LEAETTA M. HOUGH; MARGARET A. KEYES; MARVIN D. DUNNETTE
- Book ID
- 111325209
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 779 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0031-5826
No coin nor oath required. For personal study only.
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