Python Scripts for Comp Chem Software

Anna Tomberg

Here you will find python scripts useful to users of ORCA, GAMESS-US and GAUSSIAN chemistry software. Feel free to use them, change them and share them!

Name		Name	Last commit message	Last commit date
Latest commit History 20 Commits
OUT_2_XYZ.py		OUT_2_XYZ.py
README.md		README.md
add_g09CM5_mae.py		add_g09CM5_mae.py
add_hess.py		add_hess.py
anayze_ORCA.py		anayze_ORCA.py
convert_to_XYZ.py		convert_to_XYZ.py
convert_to_Zmatrix.py		convert_to_Zmatrix.py
insert_BS.py		insert_BS.py
insert_Zn_ECP.py		insert_Zn_ECP.py
plot_UVVIS.py		plot_UVVIS.py
plot_energies.py		plot_energies.py
run_gamess_job.py		run_gamess_job.py
split_up_mol2.py		split_up_mol2.py

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