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Contents
- filein (a40) : input wfn file
- tol (free format): integration threshold (recommended value 7)
- 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)
- 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.
- 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.
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