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FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT

Pavlo Solntsev
pavlo.solntsev@gmail.com


Alex,

By doing a TDDFT for a system i found this error. SCF minimization was finished successfully, but the error occurs at TDDFT stage. Could you please advise me how to solve this problem? I saw, AUFBAU principle was mentioned in CI section of the manual, but no word was said about this principle for TDDFT case. My input file:

$CONTRL SCFTYP=RHF MAXIT=200 ICHARG=1 MULT=1 NZVAR=1
inttyp=hondo icut=11 itol=30 dfttyp=pbe96 cityp=tddft $END
$BASIS GBASIS=n31 ngauss=6 ndfunc=1 npfunc=1  $END
$tddft nstate=5 istsym=1 mult=1 $end
$dft nrad=99 lmax=41 $end
$SCF DIRSCF=.TRUE. $END
$DATA
Cn 2

.....
$end

I use Firefly version 8.1.0, build number 9035 .

Thank you.

-Pavlo.


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