How do I prevent DFT parameters carried over from job to job? I had b3lyp with assymptotic correction and that correction got carried over into the following job. Also, even though I specifically request singlets, it also for some reaosn calculates triplets
thanks
Jonas
- TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP
CS00
grid fine
direct
END
TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END
TASK TDDFT ENERGY
- 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
TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END
task tddft energy
XC Information
--------------
Hartree-Fock (Exact) Exchange 0.530
Becke 1988 Exchange Functional 0.470
Lee-Yang-Parr Correlation Functional 0.730
CS with a Zhan-Nichols-Dixon shift
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