B97-3c: A revised low-cost variant of the B97-D density functional method
B97-3c: A revised low-cost variant of the B97-D density functional method
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DOI：
10.1063/1.5012601
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发表时间：
2018-02-14
影响因子：
4.4
通讯作者：
Grimme, Stefan
中科院分区：
文献类型：
--
作者：
Brandenburg, Jan Gerit;Bannwarth, Christoph;Grimme, Stefan
提出了一个修正的B 97-D密度泛函近似，该近似对大体系的化学性质具有普遍适用性。像B 97-D一样，它基于1997年Becke的幂级数模型，并通过包括标准D3半经典色散校正来显式参数化。轨道扩展在一个修改的价三重zeta高斯基组，这是可用于所有元素的Rn。剩余的基组误差主要吸收在修改后的B 97参数化，而建立的原子对短程势被施加到纠正系统太长的键的主族元素，这是典型的大多数半局域密度泛函。新的复合方案（称为B 97 -3c）完成了“低成本”电子结构方法的层次结构，这些方法基本上没有基组叠加误差，并以物理上合理和渐近正确的方式解释了大多数相互作用。B 97 -3c产生优良的分子和凝聚相几何形状，类似于大多数混合泛函在一个更大的基组扩展评估。综合GMTKN 55能量数据库的结果表明，与同类官能团相比，其在主基团热化学，动力学和非共价相互作用方面表现良好。这也转移到金属有机反应，这是半局部泛函的主要适用领域。B 97 -3c可以常规地应用到数百个原子在一个单一的处理器上，我们建议它作为一个强大的计算工具，特别是，对于更强的相关系统，我们以前发表的“3c”计划可能是有问题的。由AIP出版社出版。
A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed. Like B97-D, it is based on Becke's power-series ansatz from 1997 and is explicitly parametrized by including the standard D3 semi-classical dispersion correction. The orbitals are expanded in a modified valence triple-zeta Gaussian basis set, which is available for all elements up to Rn. Remaining basis set errors are mostly absorbed in the modified B97 parametrization, while an established atom-pairwise short-range potential is applied to correct for the systematically too long bonds of main group elements which are typical for most semi-local density functionals. The new composite scheme (termed B97-3c) completes the hierarchy of "low-cost" electronic structure methods, which are all mainly free of basis set superposition error and account for most interactions in a physically sound and asymptotically correct manner. B97-3c yields excellent molecular and condensed phase geometries, similar to most hybrid functionals evaluated in a larger basis set expansion. Results on the comprehensive GMTKN55 energy database demonstrate its good performance for main group thermochemistry, kinetics, and non-covalent interactions, when compared to functionals of the same class. This also transfers to metal-organic reactions, which is a major area of applicability for semi-local functionals. B97-3c can be routinely applied to hundreds of atoms on a single processor and we suggest it as a robust computational tool, in particular, for more strongly correlated systems where our previously published "3c" schemes might be problematic. Published by AIP Publishing.