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