• fits atom-centered point charges to the reference electrostatic potential
• reference grid has a form of thick van der Waals surface (Gaussian .cub file required)
• computes multipole moments for the derived charges (in spherical or cartesian representation)
• written in Python 2.7, conversion to Python 3.0 is in progress
• requires Gaussian log files in data to run

Matrix of inversed distances is computed using Cython (see fast.pyx)

run python setup.py build_ext --inplace to compile fast.pyx

run python run-simple.py for a simple example

works that use fftoolbox:

J. Phys. Chem. A, 119 (8), 1422 (2015)

J. Chem. Phys., 143, 134102 (2015)