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On the use of mixed basis sets to compute accurate molecular electrostatic potentials

✍ Scribed by M. Orozco; F.J. Luque

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
456 KB
Volume
160
Category
Article
ISSN
0009-2614

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✦ Synopsis

A procedure for computing molecular electrostatic potentials (MEPs) at low computational cost is tested, Analysis of MEPs derived from SCF wavefunctions computed using STO-3G, 6-3 1G and 6-3 1 G* basis sets reveals the marked influence of the basis set on the well depth and the location of minima. Both minimal and split-valence basis sets overestimate the MEP well depth and underestimate the distance from minima to nuclei; inclusion of polarization functions is necessary to provide reliable values for these quantities. We use a mixed basis set, which assigns split-valence and minimal basis sets to heavy and hydrogen atoms, respectively. Polarization functions are also included, but limited to atoms bearing lone pairs. A 6-31G*/3-21 G/STO-3G mixed basis set is proposed as a reliable method for studying chemical and biochemical systems.

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