Hi Alexander,
This can be done with the ecut keyword in the TDDFT block. This keyword enables restricted excitation window TDDFT (REW-TDDFT). This is an approach best suited for core excitations. By specifying this keyword only excitations from occupied states below the energy cutoff will be considered.
For example,
echo
start h2o_core
memory 1000 mb
geometry units au
O 0 0 0
H 0 1.430 -1.107
H 0 -1.430 -1.107
end
basis
O library 6-31g*
H library 6-31g*
end
dft
xc beckehandh
end
tddft
ecut -10
nroots 10
notriplet
end
task tddft
Here only excitations from occupied orbitals below -10 Hartrees will be cosidered.
Let me know if there are any issues.
Best regards,
-Niri
niri.govind@pnnl.gov
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