[ase-users] Gaussian-out reader & hessian, internal coordinates

[Mikaela Farrugia]

Hello all,

Upon reading the documentation as well as
the ase.io.gaussian.read_gaussian_out source code, it seemed like the
support for Gaussian out file I/O does not include fchk (created with
internal coordinates output with the formchk -3 command from Gaussian)
files or the reading and storage of redundant internal coordinates or
internal force constants.  However, I thought I would first confirm that
this is accurate?  Additionally, I couldn't find infrastructure for the
storage of this information as it seems that ASE geometry storage is
atom-centric and z-matrix based, is this also correct?

Thank you for your expertise!

Mikaela Farrugia (she/her)
Biophysics PhD Student
University of Notre Dame
Wiest-Helquist Group
mfarrugi at nd.edu
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