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
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