Thermochemistry from VIBRATIONAL_ANALYSIS

Tobias Kraemer 161brun... at
Thu Jul 30 12:29:13 UTC 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 
technically straightforward. 



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