QMprogram-tools

Various scripts made for use with quantum chemistry program, mainly ORCA.

Name		Name	Last commit message	Last commit date
Latest commit History 31 Commits
CPCMsurface-visualize.py		CPCMsurface-visualize.py
Hess-tool.py		Hess-tool.py
MO-plot-vertical.py		MO-plot-vertical.py
MTD_plot.py		MTD_plot.py
README.md		README.md
SP-optgeo.sh		SP-optgeo.sh
addblocktoinput.sh		addblocktoinput.sh
create-ORCA-Freq-output.py		create-ORCA-Freq-output.py
getorbitals-list.sh		getorbitals-list.sh
getorbitals-range.sh		getorbitals-range.sh
orbcentroid-openshell-v1.py		orbcentroid-openshell-v1.py
orbloc-find.py		orbloc-find.py
orcajobcheck.py		orcajobcheck.py
transentropy.py		transentropy.py
xyz_to_pdb_simple.py		xyz_to_pdb_simple.py

Provide feedback