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LCAO SCF crystalline orbital method in the CNDO approximation
- 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