DESCRIPTION subblocks in QUILD block

In case of multi-level jobs, where different regions are treated with different methodologies, the different methodologies should be given in the DESCRIPTION subblocks.

QUILD
  DESCRIPTION 1
    XC
      GGA OPBE
    END
    BASIS
      type TZ2P
      core NONE
    END
  SUBEND
  DESCRIPTION 2
    basis
      type DZ
      core SMALL
    end
  SUBEND
  DESCRIPTION 3 ORCA
    %method method hf
     runtyp gradient
    end
    %basis basis sto_3g
    end
    %coords
      mult 2
      charge -1
    end
  SUBEND
  DESCRIPTION 4 NEWMM
  ! input-description specific for NEWMM for the system under study (see above)
  SUBEND
END

Description here applies to OPBE/TZ2P(ae) with ADF, description 2 to LDA/DZ(fc) with ADF, description 3 to UHF/STO-3G through the ORCA interface, and finally description 4 applies to a force field description for NEWMM.

The input for multi-level approaches has been explained above, at p. 4-5. The standard input should be given for ADF and NEWMM. See the corresponding User Manuals for ADF and ADF-QM/MM respectively for them. Also for ORCA should standard input be used, the only exception being the total charge and multiplicity, which should be given as a partial %coords block. The QUILD program will then add the atomic coordinates to this block for the "black-box" inputfiles.