Work

Quadratic integrand double-hybrid made spin-component-scaled

Year: 2016

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4944465

Authors: Éric Brémond, Marika Savarese, Juan C. Sancho-García, Ángel J. Pérez-Jiménez, Carlo Adamo