#634 v14 vs. v16: Inconsistent orbials visualization from Molden file

[Marco Foscato]

Hi Jmol!

I experience an inconsistency in the visualization of molecular orbitals from an input file of Molden format. I hope I'll eventually get more details, but so far I was only able to track the issue down to the major version change: from v14 to v16.

Here is how to reproduce the problem with the attached input file:
1) open the attached file with v14.32.83 and v16.3.35 (I've tried also 16.3.33: same result as 16.3.35)
2) display any molecular orbital, for example, say "mo 8".
3) Now look at the results: v14 displays MO shapes that are consistent with Molden, but v16 displays different MOs shapes.

Perhaps, this is due to a different interpretation/assumption on the angular momentum of the basis?

Cheers,
Marco

[Bob Hanson]

Indeed. The presence of G orbitals causes the MO coefficient pointer to go awry. The problem was a simple error in logic in MOCalculation.java.

This is fixed for Jmol 16.3.37/38. for a preview release Jmol.jar, see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/test/jmol-jar/