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
Using the locality of the small-component density in molecular Dirac–Hartree-Fock calculations
✍ Scribed by G. Theodoor de Jong; Lucas Visscher
- Book ID
- 105885461
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 117 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1432-2234
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The effect of omission of two-electron integrals involving basis functions for the small component of the wavefunction on the eigenvalue spectrum in the Dirac-Hartree-Fock problem is studied. From an analysis of the Fock matrix it is shown that omission of these integrals moves the negative-energy s
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