Quadratic integrand double-hybrid made spin-component-scaled

Journal Article · Mon Mar 28 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944465· OSTI ID:22657840

Brémond, Éric; Savarese, Marika ^[1]; Sancho-García, Juan C.; Pérez-Jiménez, Ángel J. ^[2]; Adamo, Carlo ^[1]

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1. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa (Italy)
2. Departamento de Química Física, Universidad de Alicante, E-03080 Alicante (Spain)

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.

• OSTI ID: 22657840
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 12; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

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