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On the use of symmetry in SCF calculations

✍ Scribed by P.D. Dacre

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
154 KB
Volume
7
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

On the use of symmetry-adapted crystalli
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A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and

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The use of symmetry-adapted crystalline orbitals SACOs in self- ## Ε½ . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular fea

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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

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## A representative SCF Xa calculanon IS presented for ClO, usmg dummy spheres III an attempt to unprove the formal mterspherc region where the potential IS taken to be a constant. Such spheres appear to have mimmal effect on all derrved quantltles, howeber.

An algorithm for the use of symmetry in
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The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Example