CCL:G: COSMO File generation using Gaussian 03



 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