161brun... at gmail.com
Wed Aug 10 10:19:10 UTC 2016
following Megha's post, there is indeed a possibility to generate this data
using TAMkin, a python-based post-processing code developed in the groups
of van Spetbroeck and Verstraelen at Ghent University.
Here is a link: http://molmod.github.io/tamkin/
The tool requires output from a vibrational analysis plus forces, and
should then yield the desired thermochemical information, also for the
solid-state. The program is easy to use, and quite intuitive.
However, there may be issues due to large number of low-energy vibrations
present in extended (solid-state) systems, hence introducing notable errors
into the vibrational entropic term, but this can in principle
be overcome by performing a partial hessian vibrational analysis (PHVA).In
my own experience, I have seen quite significant differences between
(reaction) energies obtained from simple SCF energies and Free Energies,
without restricting the analysis to PVHA. However, this is currently
something I am trying to get my head around myself, so I can't give you
much advice on this at the moment.
Hope this helps
Dr. Tobias Kraemer MRSC
Institute of Chemical Sciences
School of Engineering & Physical Sciences
Edinburgh EH14 4AS
email: t.kr... at hw.ac.uk
phone: +44 (0)131 451 3259
On Tuesday, April 24, 2012 at 2:53:36 PM UTC+1, mottarello wrote:
> I know that in gaussian09, when a frequency analysis is performed you
> obtain also thermochemistry information regarding the thermal
> corrections on the calculated energy (enthalpy, entropy and free
> energy corrections). Does exist a similar tool in cp2k or in external
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