CCL:G: COSMO File generation using Gaussian 03
- From: Andreas Klamt <klamt],[cosmologic.de>
- Subject: CCL:G: COSMO File generation using Gaussian 03
- Date: Tue, 07 Oct 2014 17:41:42 +0200
Sent to CCL by: Andreas Klamt [klamt*o*cosmologic.de]
Hi Viswanath,
as far as I know, you just have to specify the keyword COSMORS or
COSMO-RS. This does the required setting for C-PCM calculation most
close to our BP-TZVP/COSMO calculations in TURBOMOLE.
But this keyword was deactivated in some revisions of Gaussian 03!!!
Mike Frisch wanted to remove it for ever, but for what reason ever, it
is active again in newer Gaussian versions.
Andreas
Am 07.10.2014 14:56, schrieb Viswanath Pasumarthi v.pasumarthi|iitg.ac.in:
Sent to CCL by: "Viswanath Pasumarthi" [v.pasumarthi/a\iitg.ac.in]
Hi,
Can you please provide/refer a tutorial giving necessary directions to
generate COSMO-RS (.cosmo) file using Gaussian 03? I have been browsing
internet for the same but unfortunately couldn't come across any helpful
resource.
Version: Gaussian 03 Revision C02
Platform: Windows 8.1
Processor: 64-bit Intel Xeon Quad Core ~ 3.00 GHz
RAM: 8 GB
Thank you,
Viswanath.>
--
Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany
phone +49-2171-731681
fax +49-2171-731689
e-mail klamt|cosmologic.de
web www.cosmologic.de
[University address: Inst. of Physical and
Theoretical Chemistry, University of Regensburg]
HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt