I have several questions regarding Gaussian files:
Q: Who uses these files?
Computational chemists(?)
Q: Do you need anything other than Gaussian 98?
It is now Gaussian 03
The gaussian files that I am looking at have several sets of atom
coordinates. But they only have one set of harmonic frequencies ...
multiple frequencies with atom force vectors for each atom at each
frequency.
Q: Why are there multiple sets of atom coordinates but only one set of
frequencies/force vectors?
Because one starts off with a guess to the 'correct structure', G03 then
optimises the geometry (if that is the calculation requested) producing
new sets of coordinates ... usually it is the last set, in a standard orientation
Q: Which set of atom coordinates do the force vectors apply to? The first
one? All of them?
If a frequency calculation is requested then G03 continues to get the frequencies ...
the displacements apply to the optimised geometry
Thanks
Miguel
-------------------------------------------------------
This SF.Net email is sponsored by: IBM Linux Tutorials
Free Linux tutorial presented by Daniel Robbins, President and CEO of
GenToo technologies. Learn everything from fundamentals to system
administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click
_______________________________________________
Jmol-users mailing list
[EMAIL PROTECTED]
https://lists.sourceforge.net/lists/listinfo/jmol-users
Chemistry Department & Environmental Change Institute
National University of Ireland, Galway::Ireland
Phone: +353-91-750388::Fax: +353-91-525700
Website: www.nuigalway.ie/chem/combust.htm
