Normalization of the molecular orbital coefficients involving symmetry in the calculation

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Posted by José Jara on December 26, 2013 at 20:34:36:


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!

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if B is 1s22s22p1, what is Li?



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