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Quadratic integrand double-hybrid made spin-component-scaled

机译:二次积分双杂化自旋分量缩放

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摘要

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. (C) 2016 AIP Publishing LLC.
机译:我们提出两个分析表达式,旨在合理化双混合交换相关密度函数的自旋分量缩放(SCS)和自旋对数缩放(SOS)方案。在非经验二次积分双杂化(QIDH)模型的框架内,对它们的性能进行了广泛测试,该模型对包含在非常大的GMTKN30基准数据库中的能量特性以及对半刚性中型有机化合物的结构特性进行了测试。 SOS变体被认为是在计算上要求不高的替代方案,可以在不失去任何理论背景的情况下达到原始QIDH模型的准确性。 (C)2016 AIP出版有限责任公司。

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