On Thu, Mar 25, 2010, Dian Jiao wrote:
> Here is the input file of the minimization:
> min in gas
> &cntrl
> imin=1,maxcyc=500
> /
This won't work: the default value for ntb is 1 (for a periodic simulation);
if you need a gas-phase result, you need to set ntb=0. I'd also recommend
setting igb to 6 (see the manual for details).
...dac
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Received on Thu Mar 25 2010 - 11:00:10 PDT
