H₂, CI

Input

!
! 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
bis
26 5 0.00000000E+00 0.00000000E+00-1.06721064E+00 0.00000000E+00 0.00000000E+00
26 6-2.89630145E-02
 $END