disable DFT parameter carryover


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Forum Vet
Jonas,
1) In order to avoid triplet calculations, please use the notriplet keyword.
http://nwchemgit.github.io/index.php/Release62:Excited-State_Calculations#TRIPLET_and_NOTRIP...
2) Here is an example of the unset "dft:*" usage
start jb

geometry 
 he 0 0 0
 he 0 0 2
 he 0 0 -2
 symmetry c2v
end

basis
* library 6-31++g**
end

DFT
 XC B3LYP
 CS00
 direct
END

TDDFT
 RPA
 NROOTS 1
 SINGLET
 notriplet
 CDSPECTRUM
END

TASK TDDFT ENERGY

unset "dft:*"

title "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
end


TASK TDDFT ENERGY