Mod:Hunt Research Group/Chemshell:Chemshell: Mulliken

When analysing QC optimisation results, it may be useful to compute Mulliken charges and/or perform an AIM analysis of the final structure. To do so, you have to perform a normal single point QM/MM analysis with a slight modification of the qm theory option:

qm = NWChem(method="hf", basis="3-21g", charge=-1, properties=['mulliken', 'aimfile'])

With the keyword argument "properties=['mulliken','aimfile]" we modify the input for NWChem so to perform the desired analysis. After running the .py script the WFN file will be generated in your directory with the name "_nwchem.wfn", while the Mulliken charges will be reported in the "_nwchem.out" file.