error in iefpcm
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.