TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: cschuett on February 03, 2015, 04:59:02 PM
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Hi,
i am currently trying to calculate thermochemical values using the freeh module. For that sake I performed an optimization of benzene as test molecule and did a frequency calculation afterwards.
After invoking of freeh h with "freeh > freeh.out" in the corresponding folder I end up with the following error message in the output file (whole output file is attached):
MODTRACE: no modules on stack
DUE TO USER SIGNAL !
freeh ended abnormally
freeh ended abnormally
program stopped.
Can anybody tell me where this error originates from?
Best regards,
Christian
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Hi, freeh is an interactive program (like e.g. define) so you can not just run freeh > freeh.out.
It asks for additional input, see the lines
Hit RETURN to accept or enter a different
integer value.
in the output you provided.
I usually just use freeh
If you know what you are doing you can of course also pipe the input into freeh
freeh < filewithinputparameters > freeh.out
But therefore you have to be sure that there are no unexpected questions or warnings.
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.. well that was stupid on my part.. thank your very much =)