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Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions. I. Electrostatic potential derived atomic charges

✍ Scribed by Marynick, Dennis S.

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 197 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199705)18:7<955::aid-jcc7>3.0.co;2-q

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✦ Synopsis

A new approach for the calculation of electrostatic potential derived atomic charges is presented. Based on molecular orbital calculations in the PRDDOrM approximation, the new parametrized electrostatic potential Ž . PESP method is parametrized against ab initio MP2r6᎐31G** calculations. For a data set of 820 atoms in 145 molecules containing H, C, N, O, F, P, S, Cl, and Ž . Br including hypervalent species , the PESP method achieves a mean absolute error of 0.037 e y with a correlation coefficient of 0.990. Unlike other approximate approaches, no scaling factor is required to improve the agreement between PESP charges and the underlying ab initio results. PESP calculations are an Ž . order of magnitude faster than the simplest ab initio calculation STO-3G on large molecules while achieving a level of accuracy that rivals much more elaborate ab initio methods.

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Accurate molecular electrostatic potenti

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

✍ Marynick, Dennis S. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

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In part I of this series, the PESP parameterized electrostatic . potential method was described and applied to the calculation of electrostaticpotential-derived charges for a wide variety of organic and inorganic systems. Based on PRDDOrM wave functions and parameterized against ab initio MP2r6-31G