Unification of the W1X and G4(MP2)-6X Composite Protocols
Unification of the W1X and G4(MP2)-6X Composite Protocols
复制标题
W1X 和 G4(MP2)-6X 复合协议的统一
DOI：
10.1021/acs.jctc.7b00219
复制
发表时间：
2017
影响因子：
5.5
通讯作者：
B.
中科院分区：
文献类型：
--
作者：
Chan;B.
我们设计了复合过程WG和WGh来统一W1 X和（计算上更经济的）G4（MP2）-6X协议。WG程序使用MP2、MP2-F12、CCSD-F12 b和CCSD（T）的组合来近似全电子标量相对论CCSD（T）/CBS能量。此外，它还包括一些特征，如能量分量的比例和经验性的“高级修正”项。WGh协议代表了WG的一种更经济的变体，部分去除了扩散功能。我们的基准测试表明，在一般情况下，WG和WGh具有类似的性能，W1 X-2，与WGh（可预见的）执行有点不太好的电子亲和力。在计算效率方面，WG的成本大约比W1 X-2低一个数量级，而WGh不仅可以进一步节省计算机时间，而且还可以显著降低磁盘需求。
We have devised the composite procedures WG and WGh to unify the W1X and the (computationally more economical) G4(MP2)-6X protocols. The WG procedure employs a combination of MP2, MP2-F12, CCSD-F12b, and CCSD(T) to approximate the all-electron scalar-relativistic CCSD(T)/CBS energy. In addition, it incorporates features such as the scaling of the energy components and an empirical “higher-level-correction” term. The WGh protocol represents a somewhat more economical variant of WG with partial removal of diffuse functions. Our benchmark shows that, in general, both WG and WGh have similar performance to that for W1X-2, with WGh (predictably) performing somewhat less well for electron affinities. In terms of computational efficiency, WG is approximately an order of magnitude less costly than W1X-2, while WGh gives not only a further slight savings in computer time but also a notably reduced disk requirement.