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Sample directory: adf/e_Frags_NiCO4/
An illustration of the fragment feature of ADF
A transition metal complex is built from a Nickel atom and four CO fragments. The outcomes allows for an analysis (of molecular orbitals and the Bonding energy) in terms of the fragment properties. It is a Single Point calculation. Geometry optimization would not have been possible in this set-up because an optimization requires that only single-atom fragments are used.
The three atoms are created first: C, O, and Ni. For Carbon and Oxygen a type-II basis set is used (double-zeta), while Ni gets a type-IV basis (triple-zeta plus polarization).
The TAPE21 result files are renamed t21.C, t21.O, and t21.Ni.
create C $ADFRESOURCES/II/C.1s
end input
eor
mv TAPE21 t21.C
create O $ADFRESOURCES/II/O.1s
end input
eor
mv TAPE21 t21.O