disable DFT parameter carryover


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Gets Around
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


  1. TDDFT asymptotically corrected B3LYP

DFT
XC B3LYP
CS00
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END

TASK TDDFT ENERGY


unset "dft:*"

  1. 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