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QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.
https://aarontools.readthedocs.io/en/latest/
GNU General Public License v3.0
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thermochem error for T = 0K #12

Closed swheele2 closed 1 year ago

swheele2 commented 1 year ago

We seem to be catching T = 0K as a special case, but then treating it incorrectly. At 0K, H and G are equal to E + ZPVE, not E.

(To convince yourself of this, compare the output from grabThermo.py at T = 0 and T = 0.000001)

ajs99778 commented 1 year ago

Fixed. If you intend for me to fix things, please assign the issue to me so I get a notification.

swheele2 commented 1 year ago

Thanks. I mainly submitted the issue as a reminder for me to look at it when I had some time, but figured you would probably see it and fix it in the meantime.

Steven

ajs99778 commented 1 year ago

you can also assign issues to yourself