I have a problem performing any energy() or optimize() calculations. When I write Strontium (Sr) as atom species in the input file, it always recognizes it as Neon (Ne) in the output file, or at least the name. The same happens for GaF_2 where the Ga appears as “a third Fluor Atom” in the output.
For post-calculation analysis I need the right names of atoms in the output, otherwise I always have to edit the output manually. And hopefully it is just the name of the atom which is changed…
Can someone help me?
This sounds like a known issue of v.1.2. It is fixed (https://github.com/psi4/psi4/pull/1109) in the new version.
A release candidate of the upcoming v1.3 can be found here: https://admiring-tesla-08529a.netlify.com/installs/v13rc2/