Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
نویسندگان
چکیده
منابع مشابه
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer.
Fragment methods have been widely studied for computing energies and forces, but less attention has been paid to nonenergetic properties. Here we extend the electrostatically embedded many-body (EE-MB) method to the calculation of cluster dipole moments, dipole moments of molecules in clusters, partial atomic charges, and charge transfer, and we test and validate the method by comparing to resu...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0009106