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.
