MO coefficients in MOLDEN
Hello: I am trying to understand how OpenMolcas prints the MO coefficients in the molden file for a molecule with symmetry. I am doing calculations using symmetry (e.g., D2h). If I compare the MO coefficients in the OpenMolcas output file (where only major MO coefficients are printed) and ScfOrb/RasOrb (where all MO coefficients are printed), the numbers match among themselves. However, in the molden file, the MO coefficients appear to be different. I have noticed that in the ScfOrb/RasOrb file, only MO coefficients of a particular irrep are printed for that particular symmetry MO. However, in the molden file, for a particular symmetry MO, all MO coefficients of different irreps are printed and the numbers are different. Can you please help me to understand this issue?
PS: For calculations without symmetry, the MO coefficients in the Molden and ScfOrb/RasOrb files are exactly the same.
Thanks, Gaurab