thermochemistry

[Tobias Kraemer]

Hi Alessandro,


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

Tobias



Dr. Tobias Kraemer MRSC

Research Associate

Institute of Chemical Sciences

School of Engineering & Physical Sciences

Heriot-Watt University 

Edinburgh EH14 4AS

United Kingdom

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:
>
> Hello 
>  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 
> codes? 
> Thanks 
> Alessandro

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