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AKEngels / CAST

Conformational Analysis and Search Tool
GNU Lesser General Public License v3.0
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Psi4 and Gaussian energy interfaces return only SCF energy #15

Open neelix2606 opened 5 years ago

neelix2606 commented 5 years ago

The return value from the Psi4 energy interface always gives back the SCF energy values independent from the chosen method.

S0S-90 commented 5 years ago

This seems to be a bit complicated because the output is quite different for the different methods. Maybe the easiest method would be to first read SCF energy, MP energy and CC energy seperately and choose later which of them is the total energy (by which of them was found in outputfile). cclib also distinguishes between those 3 methods (see https://cclib.github.io/data.html).

S0S-90 commented 5 years ago

The same problem also appears in the gaussian interface.