Thermochemistry from VIBRATIONAL_ANALYSIS
161brun... at gmail.com
Thu Jul 30 14:29:13 CEST 2015
this question has been asked before on this forum, back in 2012,
unfortunately there was no response. Hence I'd like to revive this topic.
Is there any way of outputting
thermal and entropic corrections to the electronic energy from a
VIBRATIONAL_ANALYIS job, yielding Gibbs Free Energies plus Enthalpies? My
assumption is that this
is not the case, which implies writing some script on my own to process the
information from the output. Now, this opens yet another question regarding
rotational and translational contributions to the total partition function
in the solid state. I am starting to see that this may become tricky. Has
anyone here on the forum experience with this sort of thing in the context
of solid-state reactivity?
For a regular calculation of an isolated molecule in vacuum using a cubic
box I guess things would work in analogy to other quantum chemistry
programs. The required molecular moments of inertia could be invoked with
the ROTATIONAL_INFO keyword I guess, and everything else should be
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