✦ LIBER ✦

Reliability of the AM1 wavefunction to compute molecular electrostatic potentials

✍ Scribed by F.J. Luque; M. Orozco

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 617 KB
Volume: 168
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85609-g

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✦ Synopsis

The reliability of the semiempirical AM1 wavefunction for computing molecular electrostatic potentials (MEP) is examined. The differences between this procedure and the ab initio SCF MEP lie in the freezing of the inner electrons and in the origin of the first-order density matrix. The characteristics of the AMl-derived MEPs are compared with those of MEPs computed from the MNDO and ab initio (ST(T3G, 6-31G and 6-31 G*) wavefunctions. The statistical analysis of MEP minima points out the goodness of the AM 1 wavefunction for reproducing the depth of the ab initio 6-3 lG* MEP minima originating from well-defined lone pairs.

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