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Dear Tian,
Thank you for your guidance, I have a working script for this now.
Best,
dmpz
Dear Users,
Is there a way to perform orbital decomposition on a range of orbitals? I would like to do 8-1 for all orbitals and ideally output this into a text file. Currently, it seems as though this can only be done one orbital at a time. Alternatively, is there a way to do 8-1 but only on orbitals where a specific atom is involved? I have tried defining a fragment that only includes the basis functions of the atom I care about but this doesn't seem to help.
Best,
dmpz
Pages: 1