orca_2mkl seems to have a bug where certain molecules are written with incorrectly normalised orbitals. As a result, PyXDM fails with an error that reads:
2026-07-09 11:12:48 ERROR pyxdm.core.session Error loading wavefunction file: Could not correct the data read from orca.molden.input. The molden or mkl file you are trying to load contains errors. Please report this problem to Toon.Verstraelen@UGent.be, so he can fix it.
The issue appears to be that the orbitals are not properly normalised in the generated orca.model.input file. Normalising the orbitals correctly resolves the problem and allows PyXDM to process the wavefunction successfully.
orca_2mklseems to have a bug where certain molecules are written with incorrectly normalised orbitals. As a result, PyXDM fails with an error that reads:The issue appears to be that the orbitals are not properly normalised in the generated
orca.model.inputfile. Normalising the orbitals correctly resolves the problem and allows PyXDM to process the wavefunction successfully.