Subject: TS in solvent

From: Carsten Detering <detering!at!u.washington.edu>
Date: Mon, 12 Jul 2004 11:40:32 -0700

Dear all,

Thanks to all who replied to my previous question about the transition 
state problem. Using Noeigentest in the keyword section worked.

I have two further questions now:
After having successfully optimized my transition state in the gas 
phase, I would like to optimize it in solution.
I used
#B3LYP/6-31g* opt SCRF=(PCM,TS,Modredundant,solvent=chloroform,READ) 
nosymmetry test

SCRF=PCM doesnt seem to allow a TS keyword though. Is there a way to 
optimize to a TS using the PCM model? What would the keyword section 
have to look like?

My second question concerns the optimization of the same structure to 
one its minima, also in solution. I have used

  #B3LYP/6-31g* opt SCRF=(PCM,solvent=chloroform,READ) nosymmetry test

with radii=uff and sphereonh=XX, but the calculation stops with

------
Using the following non-standard input for PCM:
  radii=uff
  sphereonh=39
  End of line while reading PCM input.
  Error termination via Lnk1e in /software/gaussian/g03_B.4/g03/l301.exe 
at Mon Jul 12 19:56:48 2004.
------

I am using cartesian coordinates in the input section.
Am I missing a parameter, or what is causing the calculation to stop?

Thanks a lot in advance for any helpful suggestions,

Carsten