shell
pip install numpy scipy
shell
git clone https://github.com/cclib/cclib.git
shell
pip install .
python
import cclib
data = cclib.io.ccread("path_to_output_file.out")
python
for level in data.moenergies[0]:
print(level)
python
for atom1, atom2, distance in zip(data.atom1, data.atom2, data.distance):
