Range-Separated meta-GGA Functional Designed for Noncovalent Interactions
نویسندگان
چکیده
منابع مشابه
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation.
A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 × 10(9) candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for tr...
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Department of Chemistry and Chemical Bio USA. E-mail: [email protected] Department of Chemistry, Princeton Univer Department of Chemistry and Chemical Bio Princeton Institute for the Science and Tech Princeton, NJ, USA Department of Physics, Princeton University Program in Applied and Computational Mat NJ, USA † Electronic supplementary information additional derivation details, a com...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2014
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct500707w