the head file is :
#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)
the error termination is :
Annihilation of the first spin contaminant:
S**2 before
annihilation 0.8506,
after 0.7572
Convergence failure -- run
terminated.
Error termination via Lnk1e in
/home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008.
Job cpu time: 0 days 0 hours 31 minutes 45.5
seconds.
File lengths (MBytes): RWF= 82
Int= 0 D2E= 0
Chk= 2 Scr= 1
DeltaG
(solv)
(kcal/mol) = -64.82
the result comes out, but I wonder whether it is correct. because
I 've calculated a file which gave two different DeltaGs on two
mechines.
thanks for the help!