Seeking for Spin-Opposite-Scaled Double-Hybrid Models Free of Fitted Parameters

On the basis of theoretical arguments, a new exchange-correlation energy expression free of any fitted parameter has been proposed for spin-opposite-scaled double-hybrid density functionals (SOS0-DHs). Employing the recently presented DHs, the working expressions for SOS0-DH functionals are obtained...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (20), p.3726-3730
1. Verfasser:	Alipour, Mojtaba
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Sprache:	eng
Schlagworte:	Quantum Theory
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container_title	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator	Alipour, Mojtaba
description	On the basis of theoretical arguments, a new exchange-correlation energy expression free of any fitted parameter has been proposed for spin-opposite-scaled double-hybrid density functionals (SOS0-DHs). Employing the recently presented DHs, the working expressions for SOS0-DH functionals are obtained and benchmarked numerically against several standard databases. Our test calculations show that for some cases such as interaction energies and barrier heights the SOS0-DHs without dispersion corrections perform better than their non-SOS counterparts. On the other hand, for other properties like atomization energies, the conventional DHs provide reliable results. We hope that the findings of this work can excite further developments of DH functionals in the framework of SOS scheme for a wide variety of applications resolving the failures at a reasonable computational cost. It seems that a bright future lies ahead in this arena.
doi_str_mv	10.1021/acs.jpca.6b03406
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title	Seeking for Spin-Opposite-Scaled Double-Hybrid Models Free of Fitted Parameters
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