Compute NBO based DM for several substructures
Usage
npa.dipole.subunit.multi(coor_atoms, subunits_inputs_vector)
Arguments
- coor_atoms
3 or 4 atoms character (e.g. '1 2 3')
- subunits_inputs_vector
vector of atoms characters
(e.g. c('10,11,12,13', '4 5 6 7 8 9'))
Value
dataframe with npa based DM of a substructure