Dear Bob,
I'm trying to use Jmol-13 to read MOs from a molden. Something is going
wrong when
I ask that a MO be displayed; here are the output messsages (from the
console):
539 molecular orbitals in model 1.1
$ mo 4
$ isosurface mo 4
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 4
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 100
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$ isosurface cutoff 0.01 mo 400
isosurface1 created with cutoff=NaN min=0.0 max=0.0; isosurface
count: 0
$
I suspect this to be due to the fact that the h-type basis functions
present in the
file are not correctly handled. As you said in a previous e-mail
http://sourceforge.net/mailarchive/message.php?msg_id=30827892
You made the molden reader ignore the g, h and i basis functions, but, at
that time, this was not tested past the g functions.
I observed the same behavior using any of the Jmol versions 13.0.16,
13.1.16
and 13.2.4.
With the hope that you could find time to address this issue, I've made
the file
("fe3_nch.d2h.b1q_dk-rohf.molden.gz") available at the address below
http://dl.free.fr/k14CG3qQn
Please, don't hesitate to contact me for any further information you may
need.
All the best,
Max
--
Latévi Max LAWSON DAKU
Universite de Genève / Quai E. Ansermet 30 / CH-1211 Genève 4
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