[Avogadro-Discuss] Gaussian Z matrices

[David C. <de...@gm...>]

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