Translational partition sum in thermo.f90, unit unclear #894
Unanswered
codecollider
asked this question in
Q&A
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Hi,
I´m struggling to follow the calcultion of the translational partition sum im the thermo.f90 code. When using the equation for Qtra from here:
http://openmopac.net/Manual/thermochemistry.html
I get a factor of 1E6 difference compared to the xtb output. The unit of the eqaution from the MOPAC is obviously in 1/m^3. Could it be that the output from xTB for Qtra is in 1/cm^3? At least this would explain it.
Best,
Marco
Beta Was this translation helpful? Give feedback.
All reactions