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Calculation of the lowest triplet state of the Calcium atom.

Jos Suijker
jos.suijker@home.nl

I'm a beginner in Firefly PC gamess. To test my skills I wanted to find the lowest triplet state of the Calcium atom. According to Hertzberg: Atomic spectra and atomic structure, the lowest triplet state has P character and is 657.278 nm above the groundstate.

The small routine below finds for the lowest triplet state a state with S character 268.73nm above the groundstate. I'm not able to spot the problem.

Can any one help me with this (simple?) problem?

$CONTRL SCFTYP=RHF DFTTYP=B3LYP CITYP=TDDFT
  RUNTYP=ENERGY EXETYP=RUN MAXIT=100 $END
$TDDFT NCORE=2 MULT=3 NSTATE=2 ISTSYM=0 ISTATE=1   $END
$SYSTEM TIMLIM=180 MWORDS=1 $END
$BASIS GBASIS=TZV $END
$GUESS GUESS=HUCKEL $END
$STATPT OPTTOL=0.0001 NSTEP=200 $END
$DATA
Calcium atom
DNH 2

CA 20 0.00 0.00 0.00
$END

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