On the rotational invariance of the fock equations in indo methods using d functions

✍ Scribed by Joachim Schulz; Rüdiger Iffert; Karl Jug

• Publisher: John Wiley and Sons
• Year: 1985
• Tongue: English
• Weight: 218 KB
• Volume: 27
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560270410

✦ Synopsis

Abstract

The rotational invariance of the Fock equations is investigated. It is demonstrated that the inclusion of d functions requires additional hybrid integrals which do not occur in the original version of INDDO. Calculations are performed with SINDO1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.