Normalization of the molecular orbital coefficients involving symmetry in the calculation

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi : My question is for any method in general, but consider the SCF method : When I do a SCF calculation with MOLCAS, two files are generated involving extensions .ScfOrb and. scf.molden. : Considering the symmetry in the calculation, the file ScfOrb contains only the contracted molecular orbitals coefficients of certain atoms from which the remaining : coefficients may be generated. : When I try to get the .scf.molden file from .ScfOrb, there is a discrepancy between the coefficients of the molecular orbitals due to normalization. : If I normalize the coefficients of the molecular orbitals obtained from the file .ScfOrb, these normalized coefficients differ from those obtained in the .scf.molden file. : So my question is: : how I should normalize the molecular orbitals coefficients obtained form the file .ScfOrb to get the file .scf.molden? : is normalized considering the coefficients of groups of atoms related by symmetry? : or normalized considering the coefficients of all the atoms of the molecular orbital? : thanks in advance!