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LCAO SCF crystalline orbital method in the CNDO approximation

Authors :
Roberto Dovesi
F. Ricca
Carla Roetti
Cesare Pisani
Source :
Chemical Physics Letters. 39:103-107
Publication Year :
1976
Publisher :
Elsevier BV, 1976.

Abstract

Point group transformation of the LCAO CO basis functions is applied to confine the Roothaan equations within the irreducible part of the Brillouin zone. The general treatment is then translated into the CNDO scheme and a preliminary application to the graphite monolayer is considered.

Details

ISSN :
00092614
Volume :
39
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........e3bacb4eab148498266d323a0d327337
Full Text :
https://doi.org/10.1016/0009-2614(76)85207-4