it's one job with many tasks, e.g. consecutively executed tddft taskas with different functionals. so if I included unset "dft:*" before b2plyp would that work? Also, why is calculating triplets when in my inputs I only have SINGLET keyword?
thanks
Jonas
- TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP
CS00
grid fine
direct
END
TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END
TASK TDDFT ENERGY
unset "dft:*"
- TDDFT b2plyp
dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 direct
direct
convergence energy 1e-8
iterations 100
grid fine
end
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