error "geom input: too many centers? 3000"


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Tchantaw
Your calculations has exceeded the maxim number of atoms that the default NWChem source code
can deal with (3000).
You can either decrease the number of atoms in your input file or modify the maximum number of atoms in the NWChem source code and recompile.
For this second option, you need to do the following:
1) edit $NWCHEM_TOP/src/util/nwc_const.fh at the line
      parameter (nw_max_atom =3000)

2) recompile