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Comparison of the RHF, NDDO, and MOM molecular one-electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

✍ Scribed by G. D. Zeiss; M. A. Whitehead

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 772 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050214

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✦ Synopsis

Abstract

The effect of different exponents, Slater, Burns, Clementi, and Best Limited Molecular Orbital (BLMO) on the approximate one‐electron property expectation values from minimum basis‐set calculations is reported for Roothaan–Hartree–Fock (RHF), neglect of diatomic differential overlap (NDDO), and maximum overlap method (MOM) calculations on FH, CO, and LiH.

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Comparison of RHF, NDDO, and MOM molecular one-electron expectation values calculated using weighted and unweighted STO–NG (ω) basis functions

✍ G. D. Zeiss; M. A. Whitehead 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

The effect of basis functions on molecular one-electron property expectation values calculated by approximate methods is examined using weighted and unweighted least-squares Gaussian-type orbital function expansions of Slater-type orbital functions.