!
! Na2-Molekuel, Lit.: R=3.07 A
!
!
$CONTRL
SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM
TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Na2-Molekuel, Singlet
DNH 2
O 11.0 0.00000
0.00000 1.50
$END
!
! Na2-Molekuel, Lit.: R=3.07 A
!
!
$CONTRL
SCFTYP=MCSCF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
--$CONTRL EXETYP=CHECK $END
$SYSTEM
TIMLIM=1000 MEMORY=5000000 $END
--$SCF
DIRSCF=.TRUE. $END
$BASIS GBASIS=STO NGAUSS=6 $END
$DET NCORE=8
NACT=6 NELS=6 NSTATE=1 $END
$DRT GROUP=D2H
FORS=.TRUE. NMCC=8 NDOC=3 NVAL=3 $END
$GUESS GUESS=MOREAD NORB=18 $END
$DATA
Na2-Molekuel, Singlet
DNH 2
O 11.0 0.00000
0.00000 1.50
$END
--- OPTIMIZED RHF
MO-S --- GENERATED AT 13:44:09 LT
17-JUN-2002
E=
-322.4122204712, E(NUC)=
23.8350251457
$VEC
1 1 7.04854854E-01 8.04145490E-03
0.00000000E+00 0.00000000E+00 6.07232708E-05
1 2-2.02508006E-03 0.00000000E+00
0.00000000E+00-7.77846506E-04-7.04854854E-01
1 3-8.04145490E-03 0.00000000E+00
0.00000000E+00 6.07232708E-05 2.02508006E-03
1 4 0.00000000E+00
0.00000000E+00-7.77846506E-04
bis
18 3
8.65967015E-02 0.00000000E+00 0.00000000E+00-3.09541712E-01-8.80935282E-01
18 4
0.00000000E+00 0.00000000E+00 1.18458774E+00
$END
cc-pVQZ (externer Basissatz)
!
! Na2-Molekuel, Lit.: R=3.07 A
!
!
$CONTRL
SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
-- $CONTRL EXETYP=CHECK $END
$SYSTEM
TIMLIM=1000 MEMORY=5000000 $END
-- $SCF
DIRSCF=.TRUE. $END
-- $BASIS
GBASIS=DZV $END
$GUESS GUESS=HUCKEL $END
$DATA
Na2-Molekuel, Singlet
DNH 2
Na 11.0
0.00000 0.00000 1.50
S 16
1
1224000.000
0.4788940000E-05
2 183200.0000 0.3723950000E-04
3 41700.00000 0.1958310000E-03
4 11810.00000 0.8266980000E-03
5 3853.000000 0.3002510000E-02
6 1391.000000 0.9703100000E-02
bis
F 1
1
0.1036000000
1.000000000
G 1
1 0.1722000000 1.000000000
$END
Man beachte, dass vor der $END-Zeile eine Leerzeile stehen muss!