具有射程分离的自旋非限制无规相近似：原子化能和反应势垒高度的基准
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
摘要：
我们考虑几个自旋不受限制的随机相位近似（RPA）的变体计算相关能，有和没有范围分离，并测试它们的原子化能量和反应势垒高度的数据集。我们表明，范围分离大大提高了这些属性的所有RPA变体的准确性。此外，我们还证明了Sz-abo和Ostlund [A. Szabo和N. S. Ostlund，J.Chem.Phys.67，4351（1977）]中，并在此扩展为自旋不受限的形式，平均而言提供了原子化能量和反应势垒高度的最精确的距离分离RPA变体。由于这种范围分离的RPAx-SO2方法已经被证明是用于弱分子间相互作用的最准确的范围分离的RPA变体之一[J. Toulouse，W. Zhu，中国茶青冈A. Savin，G. Jansen和J.G. [J. Chem. Phys. 135，084119（2011）]，该工作证实了范围分离的RPAx-SO2作为用于一般化学应用的有前景的方法。
英文摘要：
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Sz-abo and Ostlund [A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism , provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. {Á}ngy{á}n, J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
