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The imperfect pairing approximation

机译:不完美的配对近似

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摘要

We present a wavefunction intended to model the static correlation of molecular systems. This wavefunction is best understood as a generalization of the perfect pairing (PP) approximation, and it is therefore temed the imperfect pairing (IP) approximation. The energy is detemined by exploiting the connection between PP and a constrained coupled-cluster approach, and optimizing the orbitals to minimize the energy. We obtain results for some trial systems and find that, while a larger fraction of the correlation energy is recovered in IP and PP, and newer method has certain systematic limitations.
机译:我们提出了一种旨在模拟分子系统静态相关性的波动函数。最好将这种波函数理解为完美配对(PP)近似的一般化,因此可以将其称为不完美配对(IP)近似。通过利用PP和约束耦合群集方法之间的连接并优化轨道以最小化能量来确定能量。我们获得了一些试验系统的结果,发现,虽然IP和PP中回收了很大一部分相关能量,但是更新的方法有一定的系统限制。

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