COSMO Implementation in TURBOMOLE:: Extension of an efficient quantum chemical code towards liquid systems

被引：627

作者：

Schäfer, A

Klamt, A

Sattel, D

Lohrenz, JCW

Eckert, F

机构：

[1] BASF AG, Sci Comp, D-67056 Ludwigshafen, Germany

[2] COSMOl GmbH & Co KG, D-51381 Leverkusen, Germany

[3] Bayer AG, PF MWF BT, Pflanzenschutzzentrum Monheim, D-51368 Leverkusen, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2000年 / 2卷 / 10期

关键词：

D O I：

10.1039/b000184h

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 most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Especially when combined with the COSMO-RS extension, the method very reliably predicts thermodynamic properties of liquid mixtures.

引用

页码：2187 / 2193

页数：7

共 45 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].