[molpro-user] Thermochemistry after freq calculation

Julia Rakow rakow at chemie.uni-frankfurt.de
Thu Feb 7 17:43:32 GMT 2008


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

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