Title of article
A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions
Author/Authors
Zhang، نويسنده , , Yue and Salahub، نويسنده , , Dennis R.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
6
From page
394
To page
399
Abstract
A new density functional combining the TPSS meta-GGA exchange and the τ1 meta-GGA correlation is studied. The parameters in the τ1 meta-GGA correlation model are reoptimized in a synchronized way to match the original TPSS meta-GGA exchange functional. This reparametrized meta-GGA exchange-correlation functional, named TPSSτ3, yields improved results for hydrogen-bonded and van der Waals complexes compared to Bmτ1 and TPSSτ1.
Journal title
Chemical Physics Letters
Serial Year
2007
Journal title
Chemical Physics Letters
Record number
1921436
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