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
SCF Dirac-Hartree-Fock calculations in the periodic system
✍ Scribed by Jaromír Malý; Michel Hussonnois
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 868 KB
- Volume
- 31
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational
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## Abstract A scheme is presented for performing linear‐combination‐of‐atomic‐orbitals (LCAO) self‐consistent‐field (SCF) __ab initio__ Hartree–Fock calculations of the electronic structure of periodic systems. The main aspects which characterize the present method are (i) a thorough discussion of