On Fri, Jul 11, 2008, Daniel Roe wrote:
>
> 263,268c249,254
> < FINAL HEAT OF FORMATION = -119.32368 KCAL
> < TOTAL ENERGY = -4590.69979 EV
> ---
> > FINAL HEAT OF FORMATION = -41.13867 KCAL
> > TOTAL ENERGY = -4590.65241 EV
>
Note that the total energy is quite close in "good" and "bad" outputs, its
the heat of formation that is messed up. As a result of all of this, the
geometry is somewhat different, and the charges slightly different. But this
is not necessarily a show-stopper for a tutorial/workshop session.
...dac
Received on Sun Jul 13 2008 - 06:07:48 PDT
