Note: Theoretical mixing coefficients for hybrid functionals

Cortona P.

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Note: Theoretical mixing coefficients for hybrid functionals

机译：注意：混合功能的理论混合系数

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The theoretical foundations of the double hybrid exchange-correlation functionals have been recently analyzed by Sharkas [J. Chem. Phys. 134, 064113 (2011)10.1063/1.3544215] and, successively, by Brmond and Adamo [J. Chem. Phys. 135, 024106 (2011)10.1063/1.3604569] and by Toulouse [J. Chem. Phys. 135, 101102 (2011)10.1063/1.3640019]. This analysis partially resulted in the introduction of a new class of double hybrids depending on just one parameter, the value of which was assumed to be 0.5 by Brmond and Adamo. In this note, I will suggest that other values can be chosen and that all these choices can be justified using the same theoretical arguments. These values are also theoretical mixing coefficients for single-hybrids, i.e., functional where only the exchange is hybridized.

机译：Sharkas最近分析了双重混合交换相关函数的理论基础[J. Chem。Chem。，1997，9，1959]。化学物理134，064113（2011）10.1063 / 1.3544215]，以及后来的Brmond和Adamo [J.化学物理135，024106（2011）10.1063 / 1.3604569]和图卢兹[J.化学物理135，101102（2011）10.1063 / 1.3640019]。这种分析部分地导致仅根据一个参数就引入了新的双重杂交类型，Brmond和Adamo假定其值为0.5。在本说明中，我建议可以选择其他值，并且可以使用相同的理论论据来证明所有这些选择都是合理的。这些值也是单杂交的理论混合系数，即仅交换杂交的功能。

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《The Journal of Chemical Physics》 |2012年第8期|共2页
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Cortona P.;
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Note: Theoretical mixing coefficients for hybrid functionals

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