|
|
|
create H file=$ADFRESOURCES/III/H
xc
LDA vwn
GGA becke perdew
end
end input
eor
mv TAPE21 t21H
The final calculations of the molecule and larger fragments are performed with GGA (`NonLocal') XC corrections. Although it is not necessary to use the same settings in the Create runs, applying them looks `nicer' and gives a better approximation of the bond energy of the molecule with respect to the basic atoms. Here it serves to show that also in a Create run various options can be used.
create Cl file=$ADFRESOURCES/III/Cl.2p
xc
LDA vwn
GGA becke perdew
end
relativistic scalar
corepotentials t12rel &
Cl 1
end
end input
eor
mv TAPE21 t21Cl
create Pt file=$ADFRESOURCES/II/Pt.4d
xc
LDA vwn
GGA becke perdew
end
relativistic scalar
corepotentials t12rel &
Pt 2
end
end input
eor
mv TAPE21 t21Pt
It is important to use the relativistic option in the creation of the fragments if the final molecule will use it as well. The COREPOTENTIALS file is attached and the input indicates that the section on that file for Cl is #1, while the Pt data are in section #2.