VMD-L Mailing List

From: Ignacio Fernández Galván (jellby_at_yahoo.com)
Date: Thu Mar 17 2011 - 11:12:33 CDT

I've downloaded and installed the new VMD 1.9, hoping that it would finally
allow me to view my Molden (QM orbitals) files. However, I still can't use it,
because some keywords/features are not properly recognized. I understand this is
probably not a prioritary of VMD, but I'll write here some of the issues:

- Molden itself recognizes "(AU)" as a valid label for atomic units, while VMD
expects it without parentheses. The code in Molden just searchs for the strings
"AU" or "Angs". The problem is Molcas writes "(AU)", probably due to a
misunderstanding of the format specification, but if it works with Molden, it
should work with VMD.

- VMD rejects a file with spherical d functions ([5D]). That's in itself a pity,
and I hope the limitation will be lifted in the future. But: (a) It could load
the molecule geometry, instead of just aborting; and (b) I does not similarly
recognize [5D7F] or [5D10F], and maybe other keywords.

- Anyway, in all my tests VMD complains about "Bad format in [GTO] section",
even when I create the file by saving from Molden itself (so I'm pretty sure the
format is correct).

I hope this helps in creating a better molden plugin. I tried modifying the old
plugin, but couldn't get it to work properly...

Ignacio