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Why is the first excited state equal to the third excited state? Mistakes in input files

Patrick SK Pang
pangsiukwong@gmail.com


Dear all,

I think there are mistakes in my input files. It is because the optimized gemoetry and the energy of the first excited triplet state are equal to those of the third excited triplet state. Could you help me to point out the mistakes of my input files? My input files are as follows.

First excited triplet state:
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF CITYP=CIS $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$CONTRL ICUT=20 ITOL=30 INTTYP=HONDO $END
$SCF NCONV=10 FDIFF=.FALSE. $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS EXTFIL=.T. GBASIS=acc-pvdz $END
$CIS NSTATE=1 ISTATE=2 MULT=3 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 METHOD=GDIIS $END
$DATA
Molecule specification
...
$END

Third excited triplet state:
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF CITYP=CIS $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$CONTRL ICUT=20 ITOL=30 INTTYP=HONDO $END
$SCF NCONV=10 FDIFF=.FALSE. $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS EXTFIL=.T. GBASIS=acc-pvdz $END
$CIS NSTATE=1 ISTATE=4 MULT=3 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 METHOD=GDIIS $END
$DATA
Molecule specification
...
$END

Thanks!

Regards,

Patrick

[ This message was edited on Sun Dec 9 '12 at 5:19pm by the author ]


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