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Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results

✍ Scribed by Roman Osman; Harel Weinstein

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 571 KB
Volume: 49
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80443-0

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✦ Synopsis

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from the two methods are found to be lïnearly correlated for all molecules: the slope is close to unity and the orbital energies from the pseudopotential calculation show a very slight and virtually constant shift to lower values. Electron density maps and molecular electrostatic potential maps calculated from the wavefunctions show that the charge distributions and molecular reactivity chamcteristia predicted by the two methods are nearly identical.

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