水、甲烷、乙炔、乙烯和苯的二阶莫勒-普列塞特相关能的基组极限

Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene.

作者信息

Yamaki Daisuke, Koch Henrik, Ten-no Seiichiro

机构信息

Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397, Japan.

出版信息

J Chem Phys. 2007 Oct 14;127(14):144104. doi: 10.1063/1.2794036.

DOI:10.1063/1.2794036

PMID:17935383

Abstract

We report second order Moller-Plesset (MP2) and MP2-F12 total energies on He, Ne, Ar, H(2)O, CH(4), C(2)H(2), C(2)H(4), and C(6)H(6), using the correlation consistent basis sets, aug-cc-pVXZ (X=D-7). Basis set extrapolation techniques are applied to the MP2 and MP2-F12/B methods. The performance of the methods is tested in the calculations of the atoms, He, Ne, and Ar. It is indicated that the two-point extrapolation of MP2-F12/B with the basis sets (X=5,6) is the most reliable. Similar accuracy is obtained using two-point extrapolated conventional MP2 with the basis sets (X=6,7). For the molecules investigated the valence MP2 correlation energy is estimated within 1 mE(h).

摘要

我们报告了使用相关一致基组aug-cc-pVXZ（X = D - 7）对He、Ne、Ar、H₂O、CH₄、C₂H₂、C₂H₄和C₆H₆计算的二阶莫勒-普列斯特定理（MP2）和MP2-F12总能量。基组外推技术应用于MP2和MP2-F12/B方法。这些方法的性能在He、Ne和Ar原子的计算中进行了测试。结果表明，使用基组（X = 5,6）对MP2-F12/B进行两点外推是最可靠的。使用基组（X = 6,7）对传统MP2进行两点外推可获得类似的精度。对于所研究的分子，价层MP2相关能估计在1 mE(h)以内。