Example: Full XC kernel in excitation energy calculation: H2O+

Download XCFUN_FULLKERNEL_TDDFT_H2O.run

Example of using the full XC kernel in the calculation of excitation energies, in this case for the BP86 functional. Note that SYMMETRY NOSYM is required and XCFUN should be added to the XC block key. In this case spin-flip excitations are calculated.

$ADFBIN/adf <<eor
TITLE  H2O+ spin-flip TDDFT with BP and the non-ALDA kernel
ATOMS
   O         0.000000    0.000000    0.000631
   H         0.000000    0.771769   -0.605006
   H         0.000000   -0.771769   -0.605006
END
UNRESTRICTED
CHARGE 1 1
SFTDDFT
TDA
SYMMETRY NOSYM
XC
 GGA Becke Perdew
 xcfun
END
BeckeGrid
 quality good
End
EXCITATIONS
 LOWEST 5
 FULLKERNEL
END
Basis
 Type DZP
END
endinput
eor