Subject: gaussian03 + PES scan + solvent

From: Carsten Detering <detering_at_u.washington.edu>
Date: Fri, 07 May 2004 18:52:10 -0700

Dear fellow CClers,

I am currently calculating a PES scan for an intramolecular, 
base-catalyzed proton transfer. In order to do so, I attached the proton 
  to a dummy atom, and this dummy atom is in turn attached to another 
dummy atom, so that the proton is rectangular to the latter. To scan the 
surface, I move the dummy atom in the Y-axis, and the proton in the 
X-axis, so that it gives me a rectangular grid with energy values.

I use Gaussian03 to perform this task. Since I want to perform a relaxed 
scan, I use the opt=z-matriz, and add the two parameters to scan at the 
end of the input file, like so:

#HF/STO-3G opt=z-matrix  test

...
...
...
R15  0.7 S 10 0.25
R16  0.01 S 16 0.1

The calculation goes ok, but I do not get the summary table with the 
respective energies in the output (for each parameter combination, as is 
provided in the output with the scan keyword).

My second question is, when I want to incorporate solvent effects (like 
the PCM model:
#HF/STO-3G opt=z-matrix SCRF(PCM, solvent=chloroform)  test)
the calculation terminates with an error (using the same z-matriz input 
file):

  NAtoms=   16 NActive=   16 NUniq=   16 SFac= 1.00D+00 NAtFMM=   60 Big=F
 
------------------------------------------------------------------------------
  United Atom Topological Model (UA0  parameters set).
  UA0: Hydrogen   16 is unbound. Keep it explicit at all point on the
  UA0: potential energy surface to get meaningful results.
  Error termination via Lnk1e in /software/gaussian/g03_B.4/g03/l301.exe 
at Wed May  5 00:36:02 2004.
  Job cpu time:  0 days  0 hours  0 minutes  2.3 seconds.
  File lengths (MBytes):  RWF=     18 Int=      0 D2E=      0 Chk= 
1 Scr=      1

Could anybody give me some useful suggestions concerning this problem?
Thanks a lot in advance.

Carsten

-- 

Carsten Detering
University of Washington
Seattle, WA 98195
Fon 206.543.5081
Fax 206.685.8665