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Patrick SK Pang
pangsiukwong@gmail.com

Are the below inputs for the geometry optimization for the first singlet and triplet excited states using CIS correct?

Is the MULT=1 in $CONTROL the ground state multiplicity? Is the MULT in $CIS the excited state multiplicity?

Is the CIS ground state equal to the RHF ground state?

First triplet excited state:
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF CITYP=CIS $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS GBASIS=STO NGAUSS=3 $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

First singlet excited state:
$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=RHF CITYP=CIS $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS GBASIS=STO NGAUSS=3 $END
$CIS NSTATE=1 ISTATE=2 MULT=1 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 METHOD=GDIIS $END
$DATA
Molecule specification
...
$END

Regards,

Patrick