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LCAO SCF crystalline orbital method in the CNDO approximation

✍ Scribed by Roberto Dovesi; Cesare Pisani; Franco Ricca; Carla Roetti

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 362 KB
Volume: 39
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85207-4

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A computational procedure for generating space-symmetry-adapted ## Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž 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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In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor