WSTATE

Dieses Schlüsselwort in $GUGDM2 ist für die Geometrie-Optimierung mit RUNTYP=OPTIMIZE unbedingt erforderlich.

S₁: WSTATE(1)=0.0,1.0

S₂: WSTATE(1)=0.0,0.0,1.0

Aus Ref.:
Note that analytic gradients are available only when the WSTATE array is a unit vector, corresponding to a pure state, such as WSTATE(1)=0,1,0 which permits gradients of the first excited state to be computed.
When used for state averaged MCSCF, WSTATE is normalized to a unit sum, thus input of WSTATE(1)=1,1,1 really means a weight of 0.33333... for the each of the states being averaged.

Beispiele:

H₂, S₁

Inputfile

!
! H2-Molekuel, CI, OPTIMIZE
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3 DIFFS=.TRUE. $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=0 NDOC=1 NVAL=25 $END
$GUGDIA NSTATE=4 $END
$GUGDM NFLGDM(2)=1 IROOT=2 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
H2-Molekuel, CI
DNH 2

H
H 1 rHH

rHH=0.70
$END

--- OPTIMIZED RHF MO-S --- GENERATED AT 13:01:01 LT 14-AUG-2002
E= -1.1330647245, E(NUC)= 0.7207761414
$VEC
1 1 1.88561843E-01 2.79548932E-01 1.37422916E-01-2.84097061E-03 0.00000000E+00
1 2 0.00000000E+00-4.84581055E-03 0.00000000E+00 0.00000000E+00-1.66311861E-02
1 3 0.00000000E+00 0.00000000E+00-1.56193358E-02 1.88561843E-01 2.79548932E-01
bis
26 4 4.22672689E-01-2.17248176E-01 0.00000000E+00 0.00000000E+00 9.85271014E-01
26 5 0.00000000E+00 0.00000000E+00-1.06721064E+00 0.00000000E+00 0.00000000E+00
26 6-2.89630145E-02
$END

WSTATE(1)=1.0,1.0: funktioniert nicht!
WSTATE(2)=0.0,1.0: funktioniert nicht!
WSTATE(1)=1.0,0.0: falsches Ergebnis!
NFLGDM(2)=1 weglassen: funktioniert nicht!

Outputfile