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Alex Granovsky
gran@classic.chem.msu.su

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

Yes they are correct.

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

Exactly.

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

Yes it is.

Hope this helps.

Regards,
Alex Granovsky



>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