mretegan

mretegan

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mretegan

"""
(c) 2013, 2019, 2022 Marius Retegan
License: BSD-2-Clause
Description: Create a .cube file of the molecular electrostatic
             potential (MEP) using ORCA.
Run: python mep.py basename npoints nprocs (e.g. python mep.py water 40 2).
Arguments: basename - file name without the extension;
                      this should be the same for the .gbw and .scfp.
           npoints  - number of grid points per side
                      (80 should be fine)