oshea00

import numpy as np
from math import sqrt

scaling = False

# Implements Kabsch algorithm - best fit.
# Supports scaling (umeyama)
# Compares well to SA results for the same data.
# Input:
#     Nominal  A Nx3 matrix of points

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)