next up previous contents
Next: Example: H2O all electron electron calculation Up: manual Previous: Case of group of Td group   Contents

pop09 and fast_pop 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.


Subsections