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General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2017-09-20 00:00:00 , DOI: 10.1039/c7cp04125j
Loïc M. Roch 1, 2, 3, 4, 5 , Kim K. Baldridge 1, 2, 3, 4, 5
Affiliation  

A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange–correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol−1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.

中文翻译:

设计新的最小参数自旋分量缩放双混合密度泛函理论族的一般优化程序

提出了针对最小参数自旋分量缩放的双杂化(mSD)密度泛函理论(DFT)的新系列的开发和实施的一般优化程序。所提议的交换相关函数的性质建立了一种最小化经验主义的方法。使用PBEPBE官能团论证了这个新的双杂交(DH)密度官能团家族,说明了mSD-PBEPBE方法的优化程序,并显示了涵盖一系列弱相互作用范围的一组非共价复合物的性能特征。仅使用两个参数,mSD-PBEPBE及其具有成本效益的对应参数RI-mSD-PBEPBE的平均绝对误差约为。0.4 kcal摩尔-1平均超过66个弱互动系统。在对系数的CBS外推进行连续的2D网格精修之后,可以建议使用优化程序来设计和实施使用大量当前可用功能中的任何其他DH方法。
更新日期:2017-09-20
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