|
|
!
! H2-Molekuel, MCSCF, R=0.74A
!
!
$CONTRL SCFTYP=MCSCF MULT=1 RUNTYP=OPTIMIZE
COORD=ZMT NZVAR=1 $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$DET NCORE=0 NACT=2 NELS=2 NSTATE=2 $END
$DRT GROUP=D2H FORS=.TRUE. NMCC=0 NDOC=1 NVAL=1 NBOS=0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel, CI
DNH 2
H
H 1 rHH
rHH=0.37
$END
There is a $MCSCF group, which is optional for MCSCF
CISTEP= ALDET chooses the Ames Lab. determinant full CI, and requires $DET input (default).