Extra QM data not used in PDep calculations

[rwest]

When using QM calculations to get the thermo, we end up with a bunch of data regarding vibrational frequencies, rotational constants, etc. This is currently ignored by the PDep code when evaluating the density of states, and they are all estimated from scratch, eg. by fitting the heat capacity curve. Surely it would be better to use the QM data if we have it.

[pierrelb]

Seems MOPAC doesn't do density of states at the moment.
http://openmopac.net/manual/Solids_dos.html

Gaussian requires a new calculation, but if we already have the geometries from QMTP, it may be something we can do.
http://www.gaussian.com/g_tech/g_ur/k_density.htm

[enochd]

@pierrelb, I doubt any electronic structure package calculates the density of states that is needed for a pdep calc (the Gaussian density calc isn't what you are looking for). Cantherm, on the other hand, does calculate it! I haven't looked into the QM module much, but I bet all the tools needed to do this are already implemented in cantherm. So, it seems like this should be a straightforward exercise. Maybe we can work on this together.

[shamelmerchant]

@pierrelb https://github.com/pierrelb I think you only need to store the
frequencies after that RMG-Py/Cantherm code will calculate the p(E) for
you. However I am not a 100% sure how good are the frequencies of
pm3/pm6/mopac method.

On Sat, Jul 26, 2014 at 12:26 PM, Enoch Dames notifications@github.com
wrote:

@pierrelb https://github.com/pierrelb, I doubt any electronic structure
package calculates the density of states that is needed for a pdep calc
(the Gaussian density calc isn't what you are looking for). Cantherm, on
the other hand, does calculate it! I haven't looked into the QM module
much, but I bet all the tools needed to do this are already implemented in
cantherm. So, it seems like this should be a straightforward exercise.
Maybe we can work on this together.

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