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                    B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Mardirossian, Narbe; Head-Gordon, Martin

doi:10.1063/1.4952647

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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Shared by NobleBlocks on Jun 7, 2016 • 12:00 AM UTC

Authors:

Narbe Mardirossian

Martin Head-Gordon

Abstract

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 × 109 candidate fits that are trained on a training set of 870 data points and tested on a primary te...

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