Molecular geometry-dependent atomic charge calculation with modified charge equilibration method
نویسندگان
چکیده
منابع مشابه
Molecular geometry-dependent atomic charge calculation with modified charge equilibration method
We have improved a modified charge equilibration (MQEq) method for calculating the geometry-dependent distribution of atomic charges. In this paper, Ohno-Klopman, Ohno and DasGupta-Huzinaga equations are adopted to express the shielding effect, and the calculated atomic charges with these MQEq methods are in good agreement with those by the HF/6-31G(d,p) calculations for several organic molecul...
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ژورنال
عنوان ژورنال: Chem-Bio Informatics Journal
سال: 2009
ISSN: 1347-0442,1347-6297
DOI: 10.1273/cbij.9.30