Tips

• Units are in atomic units throughout

• When calling functions, refer to atoms by the number in the .log files, not python Indices

  • That is, start at 1, not 0

• Some functions require their input in the form of a list of strings of the lines of a .sum file. This input can be generated using code similar to the following:

with open('path/to/file.sum','r',encoding='utf-8') as file:
    data = file.readlines()