General expressions for monocenter repulsion integrals in a basis of real atomic orbitals

✍ Scribed by J. P. François; R. Voets; L. C. Van Poucke

• Publisher: John Wiley and Sons
• Year: 1985
• Tongue: English
• Weight: 390 KB
• Volume: 6
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540060503

✦ Synopsis

General expressions for monocenter electron repulsion integrals in a basis of real atomic orbitals are derived in terms of the radial integrals R L. The final expressions for these integrals can be classified into five main classes which are characterized by the angular part of the real atomic orbitals. For a basis of real s, p , d, and f AOs the total number of monocenter repulsion integrals is 65536, from which 6652 are different from zero. The nonzero integrals can be classified into 430 groups which contain integrals of equal value.