The effect of basis set superposition error on the convergence of interaction energies

被引:32
作者
Masamura, M [1 ]
机构
[1] Okayama Univ, Sch Dent, Dept Prevent Dent, Okayama 7008525, Japan
关键词
basis set superposition error; counterpoise; intermolecular interaction energies; ion-water clusters; correlation-consistent basis sets;
D O I
10.1007/s002140100280
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
For the intermolecular interaction energies of ion-water clusters [OH-(H2O)(n) (n = 1,2), F-(H2O), Cl-(H2O), H3O+ (H2O)(n) (n = 1,2), and NH4+(H2O)(n) (n = 1,2)] calculated with correlation-consistent basis sets at MP2, MP4, QCISD(T), and CCSD(T) levels, the basis set superposition error is nearly zero in the complete basis set (CBS) limit. That is, the counterpoise-uncorrected intermolecular interaction energies are nearly equal to the counterpoise-corrected intermolecular interaction energies in the CBS limit. When the basis set is smaller, the counterpoise-uncorrected intermolecular interaction energies are more reliable than the counterpoise-corrected intermolecular interaction energies. The counterpoise-uncorrected intermolecular interaction energies evaluated using the MP2/aug-cc-pVDZ level is reliable.
引用
收藏
页码:301 / 313
页数:13
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