BSSE-free description of the formamide dimers

被引：15

作者：

Bende, A

Vibók, A ^{[1
]}

Halász, GJ

Suhai, S

机构：

[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary

[2] Univ Debrecen, Inst Math & Informat, H-4010 Debrecen, Hungary

[3] German Canc Res Ctr, Dept Mol Biophys, D-69120 Heidelberg, Germany

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2001年 / 84卷 / 06期

关键词：

basis set superpositions error (BSSE); intermolecular interaction; chemical Hamiltonian approach (CHA); formamide dieter; binding energy;

D O I：

10.1002/qua.1416

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 different configurations (linear, zig-zag, and cyclic) of formamide dieters have been studied at the level of both Hartree-Fock (HF) and second order Moller-Plesset perturbation theory (MP2). The widely used a posteriori Boys-Bernardi "counterpoise" (CP) correction scheme has been compared with our a priori methods utilizing the "chemical Hamiltonian approach" (CHA). The appropriate interaction energies have been calculated in six different basis sets (6-31G, 6-31G**, DZV, DZP, TZV and cc-pVDZ). (C) 2001 John Wiley & Sons, Inc.

引用

页码：617 / 622

页数：6

共 24 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].