标题： 在第二阶微扰成本下实现非共价复合物中电荷转移激发的高精度：状态特定自洽性的重要性 显示英文标题

标题： Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency

摘要： Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states accurately. In the present work, we extend our self-consistent perturbation methods, named one-body second-order M{\o }ller-Plesset (OBMP2) and its spin-opposite scaling variant, for excited states without additional costs to the ground state. We then assessed their performance for the prediction of xCT excitation energies. Thanks to self-consistency, our methods yield small errors relative to high-level coupled cluster methods and outperform other same scaling ($N^5$) methods like CC2 and ADC(2). In particular, the spin-opposite scaling variant (O2BMP2), whose scaling can be reduced to $N^4$, can even reach the accuracy of CC3 ($N^7$) with errors less than 0.1 eV. This method is thus highly promising for treating xCT states in large compounds vital for applications. 显示英文摘要

摘要： Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states accurately. In the present work, we extend our self-consistent perturbation methods, named one-body second-order M{\o}ller-Plesset (OBMP2) and its spin-opposite scaling variant, for excited states without additional costs to the ground state. We then assessed their performance for the prediction of xCT excitation energies. Thanks to self-consistency, our methods yield small errors relative to high-level coupled cluster methods and outperform other same scaling ($N^5$) methods like CC2 and ADC(2). In particular, the spin-opposite scaling variant (O2BMP2), whose scaling can be reduced to $N^4$, can even reach the accuracy of CC3 ($N^7$) with errors less than 0.1 eV. This method is thus highly promising for treating xCT states in large compounds vital for applications.