Hello all,
I am trying to create Gaussian Z matrices for my work.
However, there are issues in the output from Avogadro. For example,
H 5 r6 4 a6 1 d6
H 5 r7 4 a7 1 d7
C 5 r8 4 a8 1 d8
atoms 5, 4, and 1 appear 3 times. This means that that torsion cannot be
scanned in Gaussian because it isn't properly defined.
Open Babel has the same problem when I convert an xyz file from Avoagadro to
gzmat.
Is there a way to get a proper Z matrix?
thanks for your time,
-Dave
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