Subject: Solvent calculations using the PCM model

From: Heidi Rohwer <heidi.rohwer-.at.-aci.uni-heidelberg.de>
Date: Tue, 30 Nov 2004 09:54:45 +0100

Hello everyone

I am trying to do single point energy calculations on my optimized 
geometries using the PCM model, with acetonitrile as the solvent. The 
calculations are done using Gaussian 03 and the command line is as follows:

#UB3LYP/Gen Geom=AllCheck Guess=Read SP SCRF=(PCM,solvent=CH3CN)

The calculations are done on Iron complexes and work fine for most 
ligands, but as soon as I have acetonitrile coordinated to the metal, 
the calculations crash with the following error message:

 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 ShPair-CalcS2-2 allocation failure:  iend,mxcore=   4021230   3524541
 Error termination via Lnk1e in /work/soft/g03/p6/g03/l502.exe at Wed 
Oct 13 14:02:30 2004.
 Job cpu time:  0 days  4 hours 40 minutes 51.5 seconds.
 File lengths (MBytes):  RWF=    957 Int=      0 D2E=      0 Chk=     25 
Scr=      1

This happens only when I have acetonitrile coordinated to the metal and 
as the solvent, for any other ligand-solvent combination the 
calculations run without complaint.

Any ideas as to what the problem may be will be much appreciated!

Regards
Heidi Rohwer