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A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation

机译:利用恒等逼近的分辨率快速实现完美配对和不完美配对

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摘要

We present an efficient implementation of the perfect pairing and imperfect pairing coupled-cluster methods,as well as their nuclear gradients,using the resolution of the identity approximation to calculate two-electron integrals.The perfect pairing and imperfect pairing equations may be solved rapidly,making integral evaluation the bottleneck step.The method's efficiency is demonstrated for a series of linear alkanes,for which we show significant speed-ups (of approximately a factor of 10)with negligible error.We also apply the imperfect pairing method to a model of a recently synthesized stable singlet biradicaloid based on a planar Ge-N-Ge-N ring,confirming its biradical character,which appears to be remarkably high.
机译:我们使用等式逼近的分辨率来计算两电子积分,给出了完美配对和不完美配对耦合簇方法及其核梯度的有效实现方法。可以快速求解完美配对和不完美配对方程,在一系列线性烷烃中证明了该方法的效率,我们证明了该方法的显着提速(约10倍)且误差可忽略不计。我们还将不完全配对方法应用于模型最近合成的基于平面Ge-N-Ge-N环的稳定单线态双自由基,证实了其双自由基特性,该自由基似乎非常高。

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