How to cite this:
Matteo De Santis, Sergio Rampino, Loriano Storchi, Leonardo Belpassi, Francesco Tarantelli, "The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides", Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.9b01694 (2019).
De Santis M., Rampino S., Quiney H.M., Belpassi L., Storchi L. "Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework", Journal of Chemical Theory and Computatio, DOI: 10.1021/acs.jctc.7b01077 (2018).
You need python, matplotlib, scipy (Under Ubuntu: sudo apt install python-matplotlib; sudo apt install python-scipy)
Need to set in your ~/.bashrc the DIRPYCUBESCD variable
DIRPYCUBESCD=......../pycubescd [for example /home/diego/pycubescd] export PYTHONPATH=$PYTHONPATH:$DIRPYCUBESCD:$DIRPYCUBESCD/modules
CD code and related cubes module to compile it: python -m compileall pyCD.py
pycd.py: Produce a CD curve using a single cube file
pycd_simple.py: Produce a CD curve using a single cube file. It works also WITHOUT the "matplotlib" and "scypy" modules
pybader.py: Used to evaluate the partial integral of an integrand in cube format on a Bader's volume mapped on cube.
pycdfrags.py: Produce a CD curve using three cubes the two fragments and the total molecule
pycdexct.py: can be used for instance in the case of excited states
pyct.py: Generalized the idea of the isodensity: spatial grid is assegned tyo fragment 1 or 2 depending on their relative density value. Density based descriptors for the CT and polarization effects associated with the interaction between two fragments and the formation of the chemical bond are reported.
pydens_iso.py:
py_spherical.py: Generalized the idea of the isodensity: spatial grid is assegned tyo fragment 1 or 2 depending on their relative density value.
pyadd_cube.py : simple tool to add two cubes
pysub_cube.py : simple tool to subtract two cubes
py_central.py : integrate the difference using a sphere or a semi-sphere or even a cone
py_sphere.py : integrate a cube using a sphere or a semi-sphere or even a cone similar to py_central.py but using a single cube