Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of thePESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I
✍ Scribed by Marynick, Dennis S.
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 220 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing 1668 atoms with at least one metal or iodine atom, PESP achieves an average absolute deviation in electrostatic potential-derived atomic charges of 0.042e y compared with ab initio MP2r6-31G UU calculations, with a correlation coefficient of 0.996. For a larger data set, consisting of 311 molecules encompassing all of the 16 Ž . elements just listed 2488 total atoms , PESP achieves an average absolute deviation of 0.040e y and a correlation coefficient of 0.995. PESP calculations are Ž . an order of magnitude faster than the simplest ab initio method STO-3G on large molecules, while achieving a level of accuracy that rivals much more elaborate ab initio methods.