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Use of molecular symmetry in Hartree-Fock-Dirac SCF calculations

✍ Scribed by P.J.C. Aerts

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 257 KB
Volume: 104
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85299-9

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✦ Synopsis

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 conserved. As part of a study of properties of molecules containing rare earth ato+ a relativistic Hartree-Fock-_ Dirac (HFD) program has been set up.;In problems of this size the use of symmetry is a matter of the utmost importance. Elder [I] extended the theory of Dacre f2] for using symmetry m SCF calculations to cases where atomic orbitah (A&) transform under synunetry transformations into linear combinations of AUs. This

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