Posted by Mireia on March 04, 2013 at 19:26:54:
This question is regarding format of normal mode displacement. The normal displacement depicted in output molcas and UNSYM is the same, and it is different relative to freq.molden. The question is
a) UNSYM normal mode are mass-weighted displacements? b) the units are in bohr despite gateway is in ansgtroms?
c) when I try to convert normal displacement from UNSYM to not mass weighted cartesian coordinates q*sqrt(mi), it does not match the results give the results in freq.molden? then what is freq.molden?
no symmetry is used in this calculations
Thank you in advance
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