Einar Coutin wrote:
Hello there folks..
Just wanted to find out: Does Jmol supports SPARTAN 02.. as far as I
know it supports SPARTAN 04..what about 02?
BTW I dunno since I'm not a chemist and dont work with the molecule
calculation programs directly... Is it possible to read vibration and
isosurface(for orbitals) information from an SPARTAN file into
Jmol?..Since I would like to keep a single format for ussing with the
applet.
Vibrations, yes. see
http://www.stolaf.edu/people/hansonr/jmol/test/10.2/spartan.htm
(from SMOL files)
What does the orbital information look like? Can you find it in
http://www.stolaf.edu/people/hansonr/jmol/test/10.2/C6H6.smol
?
Nowadays I am using .mol format but that only gives me information on
atoms and bonds...nothing else, besides that I have to use openBabel
to transform files exported from SPARTAN 02 in .mo2 (SYBYL mol2
format) to .mol to be able to load the models into Jmol...
Thanks
P.S. If I can be of any help to make this happen, abosolutely..., tell
me...
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