thermodynamic info

mottarello motta... at hotmail.com
Fri Jan 13 15:22:59 CET 2012


Dear CP2K users,
I am interested to perform thermodynamic analysis from output of
vibrational analysis calculation for the evaluation of the entropic,
entalpic and zero point energy contribution to the SCF energy and in
turn to know the gibbs free energy. I did not found in the output file
these information but I don't know whether an additional section is
needed in the input file to obtain these information or any external
code exist that manage the cp2k outfile to extract these thermodynamic
information. I ask you for some suggestions
Thanks
Alessandro


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