Subject: GAMESS Solvation Problems

From: Jeffery Klauda <[email-masked]>
Date: Mon, 24 May 1999 10:19:47 -0500

Dear all,

I am trying to use PCM to do a geometry optimization of
a large molecule (65 atoms, using 6-31G basis set, totally
277 basis functions) in water. The input file is attached
in the following (except the coordinates of the solute because
it is quite lenthy). The check run told me that everything
should be OK. But when I ran it, I got this error message:
 
WARNING : MAX NUMBER OF BASIS FUNCTIONS = 199

This error occurred soon after the 2-electrion gradient was
calculated and then GAMESS terminated. The restriction of
basis set size of GAMESS is 361 if dirscf=.false. or 2047 if
dirscf=.true. It was odd that I got the above error message.
Dose any one have the idea what's happening and how can I solve
this problem? Thank you in advance.

Jeff Klauda

**********My Input File***********************************************
 $contrl scftyp=rhf runtyp=hessian exetyp=run coord=unique units=angs
         nosym=1 maxit=90 inttyp=hondo icut=11 itol=30 $end
 $force method=numeric $end
 $system memory=40000000 timlim=50000 $end
 $basis gbasis=n31 ngauss=6 ndfunc=0 npfunc=0
        diffsp=.false. diffs=.false. $end
 $guess guess=huckel $end
 $scf dirscf=.true. $end
 $pcm icomp=2 icav=0 tabs=298.15 irep=0 idp=0
      solvnt=water wb=0.463478811 eta2=1.7689 rsolv=1.35
      nesfp=1 icent=1 $end
 $newcav iptype=2 itsnum=540 rhow=0.998 pm=18.0 neval=8 $end
 $pcmcav xe(1)=0.002356 ye(1)=-0.006233 ze(1)=-0.121768 rin(1)=6.0
         alpha(1)=1.1 $end
 $data
  ........OMITTED............
 $end
*******************************************************************
-- 

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Jeffery Klauda																							
Ph.D. Canidate in Chemical Eng.	     							
University of Delaware                                 
119 Colburn Lab  
Newark, DE 19702                                   
Phone: (302) 831-6857                               
Fax: (302) 831-1048  
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