Re: CCL:Frequency job in solvent

 Liviu,
I do not know what the reason for your technical problems are. But I definitely know that calculation of the frequencies will not lead you to the free energy in a solvent. In solvents the free energy is domonated by the interactions with the solvent molecules, while the changes in frequencies are of negligible importance.
Presently probably the most reliable method for prediction of the free energy of molecules in arbitrary solvents and even mixtures, at variable temperature, is my COSMO-RS method. We are winner of the first industrial fluid property prediction challenge organized by NIST in 2002. In Gaussian03 you have the option to choose the settings to produc e a COSMO file according to our standards. This file can be read by our COMSOtherm program and it gives you the free energy (together with lots of other thermodynamic infiormation). 
 Read more about COSMO-RS on our homepage: www.cosmologic.de.
 Good luck
 Andreas
 Liviu Mihail Mirica wrote:
 
 Hi all,
 I have a question regarding a Gaussian98 frequency job in a solvent. The
 input section is given below:
 #P gfinput iop(6/7=3)
 #P RB3LYP/6-31G* scfcyc=400
 #P guess=read geom=check scrf=(pcm,solvent=thf) freq
 for some reason, the job seems to do the SP calculation in a solvent
 over and over again. i let the job to run for a week, and all i got as
 about 30 sp jobs. and it keeps going. it never starts calculating the
 force constants or so. does anyone know what could be the problem? is the
 solvent method i'm uasing the cause for this? is in any way possible to
 get the free energy in solvent (that's the reason i'm doing a frequency
 job).
 Thank you very much.
 Sincerely,
 Liviu Mirica
 **************************
 Liviu Mihail Mirica			tel: 650-497-3188
 Escondido Village, 35 B			email: liviu=at=leland.stanford.edu
 Stanford, CA 94305, USA
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