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

Download XCFUN_FULLKERNEL_TDDFT_H2O.run

#! /bin/sh

# 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

NOPRINT BAS FIT FUNCTIONS SFO

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

eor

rm TAPE21 logfile