disable DFT parameter carryover


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Gets Around
11:39:25 AM PDT - Wed, Sep 11th 2013
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

  1. TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP

CS00
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END

TASK TDDFT ENERGY



  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

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