Dear jmol team,
I was trying to write xyz coordinates of a specific frame from an
optimization done with gaussian.
Using "write coords XYZ Filename" I end up with an xyz file that
contains all optimization steps in one structure (14820 atoms,
corresponding to 380 different structures in the optimization). Can I
specify the step number of the optimization that I want to export to
xyz? Are there other ways to extract the coordinates?
Thanks for your help,
Sebastian
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fn:Sebastian Schwieger
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org:MLU Halle-Wittenberg;Anorganische Chemie
adr:;;Kurt-Mothes-Str. 2;Halle (Saale);;06120;Germany
email;internet:[EMAIL PROTECTED]
tel;work:+49-345-5525678
tel;fax:+49-345-5527028
x-mozilla-html:FALSE
url:http://www.chemie.uni-halle.de/institute/anorganische/index.de.php
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