Reading Cartesian coordinates
Dave Moore
dtmoore at rijnh.nl
Mon Jul 21 13:13:38 BST 2003
Hello all,
I think I have asked this at least once before, but I cannot find the answer
in the mailing list archives. Does anyone know how to access the cartesian
coordiantes of a given atom during or after the calculation? This is (of
course) particularly useful for automatically calculating geometrical
parameters after a geometry optimization, for example. It seems like this
should be pretty straightforward but I cannot find anything about it in the
manual anywhere.
Thanks in advance for your help,
Dave Moore
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