CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

被引：39

作者：

Pittner, J

Hobza, P ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Prague 16610 6, Czech Republic

[2] Ctr Complex Mol Syst & Biomol, Prague 16610 6, Czech Republic

[3] Acad Sci Czech Republ, Dept Complex Mol Syst, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 390卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.04.009

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：

The CCSD(T) and CCSDT interaction energies were determined for model planar H-bonded complexes (formamide... form-formamide, formamidine... formamidine) and stacked complexes (ethylene... ethylene, formaldehyde... formaldehyde). Various basis sets from the 6-31G*(0.25) to aug-cc-pVDZ were used. Difference between CCSD(T) and CCSDT interaction energies were small and become negligible (bellow 0.1 kcal/mol) if the aug-cc-pVDZ (or aug-cc-pVDZ/cc-pVDZ) basis set was applied. This result strongly supports the use of the CCSD(T) method for determination of true stabilization energies of extended complexes. (C) 2004 Published by Elsevier B.V.

引用

页码：496 / 499

页数：4

共 11 条

[1] NONITERATIVE 5TH-ORDER TRIPLE AND QUADRUPLE EXCITATION-ENERGY CORRECTIONS IN CORRELATED METHODS [J].