COSMO, COSMO-RS and COSMOtherm

From: "A.Klamt" <A.Klamt ^at^ cosmologic.de>
Subject: COSMO, COSMO-RS and COSMOtherm
Date: Tue, 28 Mar 2000 13:52:13 +0200
Dear colleagues,
 I am Andreas Klamt, the main author of the solvation methods COSMO and
 COSMO-RS. By this e-mail I like to inform you about the fact, that after
 12 years of Computational Chemistry at Bayer, I have now started my own
 software and consulting company COSMOlogic. As a result, I am now much
 more flexible to correspond with people interested in COSMO and
 COSMO-RS, and you may contact me, if you have questions about these
 methods.
 At this occasion I like to inform you about the present state of the
 programs:
 1.) The dielectric continuum solvation model COSMO (COnductorlike
 Screening MOdel) is available in several quantum chemical programs. I
 myself collaborated in the implementations in MOPAC (MOPAC7, MOPAC93,
 ..., MOPAC2000), MNDO, DMol3, GAMESS-US, and TURBOMOLE. Independent
 implementations, which partly only take the basic idea, but may differ
 in aspects like cavity construction, outlying charge correction, and
 scaling function, are: AMPAC, GAUSSIAN98, ADF, and maybe others.
 2.) COSMO-RS, i.e. COSMO for Realistic Solvents,  has been developed by
 me after I recognized that the entire dielectric picture of solvents on
 a moleculare scale is scientifically untenable [A. Klamt, V. Jonas, T.
 Buerger, J.C.W. Lohrenz, J. Phys. Chem. 102 (1998) 5074]. This method,
 which - in difference to the macroscopic dielectric continuum methods-
 describes solute and solvent both on the same footing, starting from
 COSMO-calculations, allows for realistic calculations of fluid phase
 thermodynamics, including properties like partition coefficients,
 solubilities, activity coefficients, vapor pressures, and even phase
 diagrams. A first implementation of COSMO-RS is available together with
 DMol3/COSMO from MSI.
 3.) COSMOtherm is the latest implementation of COSMO-RS. It is improved
 in several regards, including:
 - clearity of input-format
 - accuracy of temperature dependence
 - treatment of mult-conformational compounds
 - quality and breadth of parametrisaions
 - ...
 COSMOtherm is able to handle the COSMO-output of DMol3, TURBOMOLE, and
 MOPAC2000 (although a good semi-empirical parmetrisation is still
 missing). GAUSSIAN and GAMESS COSMO-output will be handable soon.
 COSMOtherm is available from COSMOlogic.
 Looking forward to an interesting time being member of the CCL
 Andreas Klamt
 COSMOlogic GmbH&Co.KG
 Burscheider Str. 515
 51381 Leverkusen, Germany
 Tel.: 49-2171-73168-1  Fax: ...-9
 e-mail: andreas.klamt ^at^ cosmologic.de
 web:    www.cosmologic.de