Quadratic integrand double-hybrid made spin-component-scaled.
J Chem Phys
; 144(12): 124104, 2016 Mar 28.
Article
em En
| MEDLINE
| ID: mdl-27036424
ABSTRACT
We propose two analytical expressions aiming to rationalize the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) schemes for double-hybrid exchange-correlation density-functionals. Their performances are extensively tested within the framework of the nonempirical quadratic integrand double-hybrid (QIDH) model on energetic properties included into the very large GMTKN30 benchmark database, and on structural properties of semirigid medium-sized organic compounds. The SOS variant is revealed as a less computationally demanding alternative to reach the accuracy of the original QIDH model without losing any theoretical background.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article