XYZ files are the most commonly used in quantum
chemistry calculations and first-principle material calculations. Once you place
these scripts in the GaussView directory and configure the environment, you can
visualize and model XYZ files in the most convenient way.
Add the following to ~/.bashrc:
gview() {
source /opt/g16/bsd/g16.profile
python3 /path/to/gv/gview.py "$@"
}
alias gbsmod='python3 /path/to/gv/gbsmod.py'
alias gjf2xyz='python3 /path/to/gv/gjf2xyz.py'
alias xyzdump='python3 /path/to/gv/xyzdump.py' For single-frame XYZ files, visualize and model directly
using gview input.xyz, similar to handling GJF files, supporting both isolated
and periodic systems. For multi-frame XYZ files, visualize directly using gview input.xyz, regardless of isolated or periodic systems, similar to handling
Gaussian geometry optimization LOG files. The script also supports viewing
optimization energies with multi-frame XYZ files generated by ORCA or CP2K
programs and not affect the functions that Gaussview supports natively.
If you have install
OfakeG and
MfakeG in GaussView directory,
gview.py can invoke them to visualize vibration modes in ORCA output files and
CP2K MOLDEN format files.
Convert GJF files to XYZ files, supporting isolated and
periodic systems. Usage: gjf2xyz input.gjf.
Export the last frame in a multi-frame XYZ file as a
single-frame XYZ file. If the multi-frame XYZ file was generated by CP2K, it
will export a single-frame XYZ file containing cell information. Usage:
xyzdump multi.xyz single.xyz.