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Comparison of NDDO and quasi‐ ab initio approaches to compute semiempirical molecular electrostatic potentials
Author(s) -
Alhambra C.,
Luque F. J.,
Orozco Modesto
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150103
Subject(s) - ab initio , computational chemistry , ab initio quantum chemistry methods , spartan , chemistry , physics , computer science , quantum mechanics , molecule , field programmable gate array , computer hardware
The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynolds, and Richards and our own quasi‐ab initio method. Results demonstrate that the quasi‐ ab initio is preferred over the NDDO method for the computation of MEP minima. It is also found that the best set of semiempirical charges and dipoles are obtained using either the AM1 NDDO or the MNDO quasi‐ ab initio methods. In these two cases, the quality of the results is fully comparable with 6‐31G* values. © 1994 by John Wiley & Sons, Inc.