Step 9. Putting it all together: The whole ADF QM/MM input.

The whole ADF QM/MM input for the sample system is given below. Some comments are provided in bold. Additionally, some lengthy sections have been omitted that have already been given in full above.

TITLE Complex force field Example of Pd+-Ethene complex. 
MAXMEMORYUSAGE 60 
NOPRINT SFO 
Fragments  
 Pd T21.Pd.3d.rel
 C  T21.C.1s.rel
 Si T21.Si.2p.rel
 Cl T21.Cl.2p.rel
 H  T21.H.rel
 N  T21.N.1s.rel
 P  T21.P.2p.rel
End 

RELATIVISTIC SCALAR 
COREPOTENTIALS ADF.t12 &
 Pd 1
 P  2 
 Si 3
 Cl 4
 N  5 
 C  6 
 H  7
END 

SYMMETRY NOSYM

CHARGE 1 CHARGE is defined from the QM model system

GEOMETRY
 LINEAR TRANSIT 4
 ITERATIONS 2
 HESSUPD BFGS
 CONVERGE E=2.0E-3 GRAD=0.002
 DIIS N=5 OK=0.005 CYC=2 
END

XC
 LDA VWN 
 GGA Becke Perdew 
End

Integration 3.0 3.0

SCF
 Iterations 60
 Converge 1.0E-06 1.0E-06
 Mixing 0.20
 DIIS N=10 OK=0.500 CX=5.00 CXX=25.00 BFAC=0.00
 LShift 0.00
End

QMMM
 FORCE_FIELD_FILE sybyl.ff
 OUTPUT_LEVEL=1 
 WARNING_LEVEL=-1 
 ELSTAT_COUPLING_MODEL=0
 MM_CONNECTION_TABLE 
   SAME AS IN ABOVE 
 SUBEND
 LINK_BONDS
:: ---------- ------ ---
:: atoms alpha dummy
:: ---------- ------ ---
   22 - 3 1.2990 H
   23 - 3 1.2990 H
   24 - 8 1.3200 H
   25 - 9 1.3200 H
   27 - 10 1.3710 H
   30 - 14 1.3800 H
:: ---------- ------ ---
 SUBEND 
END

ATOMS internal
 SAME AS IN ABOVE
END

GEOVAR
 SAME AS IN ABOVE
END

END INPUT