Lagrangian multipliers in frozen core Dirac-Fock calculations
β Scribed by Keh-Ning Huang
- Book ID
- 103772430
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 170 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
It is lown that the idea of Dacre and Eider, concerning the reduction of the two-efectron integral file by using symmetry, can be used in rel.@istic Hartree+o&--Dirac cakxhtions without reformuiation. The integral cakxafation ten remain nearly unchanged,fience~the advantages of the method are fully
It is noted that two kinds of basis spinors (the unified and the separated basis spinors) employed in Dirac-Fock-Roothaan calculations are equivalent. For large components of the basis spinors the separated basis spinors take simpler forms than the unified ones while for small components the reverse