[molpro-user] Thermochemistry after freq calculation

[Hans-Joachim Werner]

Here is an example that should work:

First job:

file,2,h2o.wfu,new
geometry={;o;h1,o,r;h2,o,r,h1,theta}
r=1 ang
theta=104

hf
optg
freq

Restart job:

file,2,h2o.wfu
goto,freq
geometry={;o;h1,o,r;h2,o,r,h1,theta}
r=1 ang
theta=104

hf
optg
{freq,read=5300.2;thermo;}

In the next version the record will be found automatically and the
documentation be clarified.

Joachim Werner

Am 07.02.2008 um 18:43 schrieb Julia Rakow:

> Hi,
>
> After a rather lengthy numerical frequency calculation I would like to
> calculate the thermochemistry in a second calculation.
> I do have a .wfu-file which should (according to the manual) contain  
> all
> the necessary information.
> But the thermo command seems not to be allowed as a standalone (and I
> obviously do not want to repeat the frequency calculation).
> Restarting the frequency calculation does not work either (this  
> problem
> turns up repeatedly on this list).
> Is there any way around this?
>
> Thanks for any help,
> Julia Rakow
>