Fuster Franck

Maître de Conférences à la Faculté des Sciences et Ingénierie, Sorbonne Université.

pop09 input

  1. filein (a40) : input wfn file
  2. tol (free format): integration threshold (recommended value 7)
  3. n_elf, n_aim (free format) : numbers of ELF and AIM basins considered (if 0 all the basins are taken into account in the calculation)
  4. skip if n_elf=0: (elf_ind(i),i=1,n_elf): label of the considered ELF basins in the order of the bas09 output.
  5. skip if n_aim=0: (aim_ind(i),i=1,n_aim): label of the considered AIM basins in the order of the bas09 output.

Example: H2O all electron calculation

The variance calculation is not valid for MP2 wave functions use fast_pop. The variance calculation is not valid on a part of the molecule use fast_pop (asymmetric unit).

Basin properties

variance related properties



back