Issue 10, 2000

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

Abstract

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.

Article information

Article type
Paper
Submitted
06 Jan 2000
Accepted
24 Mar 2000
First published
02 May 2000

Phys. Chem. Chem. Phys., 2000,2, 2187-2193

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

A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenz and F. Eckert, Phys. Chem. Chem. Phys., 2000, 2, 2187 DOI: 10.1039/B000184H

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