Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials
نویسندگان
چکیده
منابع مشابه
Correcting for dispersion interaction and beyond in density functional theory through force matching.
The force matching method is used to improve density functional theory (DFT) by designing a supplemental potential to capture the difference in atomic forces between a DFT functional and a high-quality post Hartree-Fock method. The supplemental potential has two-body terms designed to correct for dispersion and hydrogen bond interactions. The potential also has one-body terms to improve the des...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2009
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp901001w