Subject: error in iefpcm

From: [email-masked]
Date: Tue, 29 Apr 2003 14:26:46 +0000

Dear CCLers

I have a problem with iefpcm ts optimization. The calculations have done at 
b3lyp/6-31g* level and
g98 gave me an error like 

   16       16    1.200   1.200
   17       17    1.200   1.200
   18       18    1.200   1.200
   19       19    1.200   1.200
   20       20    1.200   1.200
 -------------------------------------------------------------------------------
 Too many tesserae in PolyGen
 Error termination via Lnk1e in /usr/local/g98/l502.exe.
 Job cpu time:  0 days  0 hours  1 minutes 21.9 seconds.
 File lengths (MBytes):  RWF=   79 Int=    0 D2E=    0 Chk=    7 Scr=    1

the additional keywords  are 

noscfvac nocav  tsare=0.001 radii=bondi alpha=1.2 alphaH=1.2 

Although I have changed the tsare number to 0.4. This time optimization cannot 
completed due to 
- Number of steps exceeded,  NStep=  99
    -- Flag reset to prevent archiving.
error

Does anyone know how to solve this problem

thanks in advance
aylin.