当前位置: X-MOL 学术J. Comput. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2022-05-06 , DOI: 10.1002/jcc.26881
Subodh S Khire 1 , Shridhar R Gadre 1
Affiliation  

This work reports the development and testing of an automated algorithm for estimating the energies of weakly bound molecular clusters employing correlated theory. Firstly, the monomers and dimers of (homo/hetero) clusters are identified, and the sum of one-body and two-body contributions to correlation energy is calculated. The addition of this contribution to the Hartree-Fock full calculation (FC) energies provides a good estimate of the total energies at Møller–Plesset second-order perturbation theory (MP2)/coupled-cluster method with singles and doubles (CCSD) (T)-level theory using augmented Dunning basis sets. The estimated energies for several test clusters show an excellent agreement with their FC counterparts, with a substantial wall-clock time saving employing off-the-shelf hardware. Furthermore, the complete basis set (CBS) limit for MP2 energy computed using the two-body approach also agrees with its CBS energy with its FC counterpart.

中文翻译:

使用二体方法开发和测试分子簇的高效 MP2/CCSD(T) 能量估计算法

这项工作报告了一种自动算法的开发和测试,该算法用于使用相关理论估计弱结合分子簇的能量。首先,识别(同源/异源)簇的单体和二聚体,并计算单体和二体对相关能的贡献之和。将这一贡献添加到 Hartree-Fock 全计算 (FC) 能量中,可以很好地估计 Møller–Plesset 二阶微扰理论 (MP2)/耦合簇方法与单双 (CCSD) (T )级理论使用增强的邓宁基组。几个测试集群的估计能量显示与其 FC 同行非常一致,使用现成的硬件可以节省大量的挂钟时间。此外,
更新日期:2022-05-06
down
wechat
bug