Subject: COSMO, COSMO-RS and COSMOtherm

From: "A.Klamt" <[email-masked]>
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: [email-masked]
web:    www.cosmologic.de