[Columbus] Molden Format

Francois Dion meitnerium109 at gmail.com
Mon Oct 12 14:14:16 EDT 2009


Hello dear Columbus user and developer,

I wanted to use Molden to make pictures of molecular amplitudes produced by
a Columbus calculation. My molecular system is very simple : CO_2, but when
I look at the output given by Columbus using  Molden, I see 4 atoms!

So, since the molecule is written in Cartesian mode, I think there is a
missing line in the file header, which would be:

[GEOMETRIES] XYZ

Adding this line to the Molden file created by Columbus, the molecule
structure now appears correctly. I want to share this with you all.

-- 
François Dion
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