Kjell Jorner
Kjell Jorner
Well you can get the bond orders with any QC program really... Probably more reliable than covalent radii cutoff anyway.
For the double hybrid calculation, you get two energies. One is the scf energy which comes from the dft functional. Then a MP2 correction is added on top of that...
I wouldn't object to that, just to me it does not make sense to parse a value that was not meant to be used. When I was starting my PhD...
Just for your information I wrote a bit of code that serves my immediate purposes. This uses a regular expression to find the line with the double hybrid energy regardless...
Honestly, I don't know what the meaning of the SCF Energy printed in the double hybrid calculation is. In the [manual](https://gaussian.com/mp/), they only indicate which field to get the right...
I'm not sure what it is. For pure dft methods, the "SCF Done" energy will be the Kohn-Sham DFT one. For hybrids it will be the full hybrid energy, i.e.,...
Following the discussions in https://github.com/grimme-lab/xtb/issues/575, the concept of spin in xtb is somewhat vague and I'm not sure if it would even be possible to get a broken-symmetry spin. I...
Might be related to https://github.com/grimme-lab/xtb/issues/401. Solution there was to switch to MKL
@iwatobipen Did you ever find out how to do this? I have the same problem
I encountered a similar issue in relation to the QCEngine implementation of xtb, where the default is to write output to stdout. Maybe one solution would be to allow different...