Example: Damped complex polarizabilities with POLTDDFT: Au10¶
A calculation of damped complex polarizabilities properties of Au10, with ZORA relativistic corrections
$ADFBIN/adf << eor Title Au10 DZ GGA LB94 Atoms Au -1.44000000 0.00000000 2.88000000 Au 1.44000000 -0.00000000 -2.88000000 Au -1.44000000 0.00000000 -2.88000000 Au 1.44000000 -0.00000000 2.88000000 Au -0.00000000 -2.03647000 -1.44000000 Au 0.00000000 2.03647000 -1.44000000 Au 1.44000000 -0.00000000 0.00000000 Au -0.00000000 -2.03647000 1.44000000 Au -1.44000000 0.00000000 -0.00000000 Au 0.00000000 2.03647000 1.44000000 End Basis Au ZORA/DZ/Au.4f FitType ZORA/DZ/REDFIT End relativistic scalar zora XC GGA LB94 END POLTDDFT Irrep B1.u B2.u B3.u subend END end input eor
For POLTDDFT it very important is to use specially made auxiliary fit sets. These are available only for a very limited amount of elements, and for a limited amount of basis sets. These special fit sets can be found in the atomic databse directories, with a directory name REDFIT. In $ADFRESOURCES/ZORA/TZP/REDFIT/ one can find reduced fit sets for Au, B, C, F, H, Mo, N, O, and S.
In this sample run the LB94 potential is used. Note that the LB94 is a model potential, thus the calculated bond energy has not so much meaning. If the BASIS key is used and the model potential LB94 in the create run of the atoms the BP86 functional is used.