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 ADF [NUMFREQ]
    XC
      GGA OPBE
    END
    BASIS
      type TZ2P
      core NONE
    END
  SUBEND
  DESCRIPTION 2 ADF NUMGRAD
    XC
      HYBRID B3LYP
    END
    basis
      type DZ
      core NONE
    end
  SUBEND
  DESCRIPTION 3 ORCA NUMFREQ
    %method method hf
     runtyp gradient
    end
    %basis basis sto_3g
    end
    %coords
      mult 2
      charge -1
    end
  SUBEND
  DESCRIPTION 4 NEWMM NUMFREQ
    QMMM
      FORCE_FIELD_FILE $ADFRESOURCES/ForceFields/amber95.ff
      QMMM_INFO
       -1    OW  QM  -0.8340  HOH     1  O         2      3
        2    HW  QM   0.4170  HOH     1  H1       -1
        3    HW  QM   0.4170  HOH     1  H2       -1      
        4    OW  MM  -0.8340  HOH     2  O         5      6
        5    HW  MM   0.4170  HOH     2  H1        4
        6    HW  MM   0.4170  HOH     2  H2        4
      SUBEND
    END
  SUBEND
  DESCRIPTION 5 DFTB NUMFREQ
    CHARGE 0
    GEOMETRY
      runtype SP
      iterations 1
    END  1
  SUBEND
  DESCRIPTION 6 MOPAC NUMFREQ
    AUX(0) BONDS CHARGE=0 SCFCRT=1.0D-8 PM3 1SCF GRAD
    Coordinates generated by ADFinput (c) SCM 1998-2009
  SUBEND
  DESCRIPTION 7 GENERIC NUMGRAD NUMFREQ
  ! input-description specific for GENERIC program
  ! for the system under study (see above)
  SUBEND
END

Description 1 here applies to OPBE/TZ2P(ae) with ADF, description 2 to B3LYP/DZ(ae) with ADF, description 3 to UHF/STO-3G through the ORCA interface, and finally descriptions 4 to 7 apply to description for NEWMM, DFTB, MOPAC and GENERIC respectively.

The input for multi-level approaches has been explained above. The standard input should be given for ADF, DFTB and NEWMM. See the corresponding User Manuals for ADF, DFTB 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.