Input-File: O2-Triplett, MCSCF
!
! O2-Molekuel,
MCSCF
!
!
$CONTRL SCFTYP=MCSCF MULT=3 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=1
$END
$SYSTEM
TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=DZV $END
$DET NCORE=2 NACT=12 NELS=12 $END
$DRT GROUP=D2H FORS=.TRUE. NMCC=2 NDOC=5 NVAL=5 NALP=2 $END
$GUGDIA
NSTATE=1 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
! Die letzten beiden Zeilen könnte man weglassen (default). Falls
man aber nicht den
! Grundzustand berechnen will, muss man in diesen Zeilen die
entsprechenden Angaben machen.
$GUESS
GUESS=MOREAD NORB=18 $END
$DATA
O2-Molekuel, triplet, MCSCF
DNH 2
O1
O2 1 rOO
rOO=1.200
$END
--- OPTIMIZED UHF
MO-S --- GENERATED AT 14:45:12 LT
17-MAY-2002
E=
-149.5894662016, E(NUC)=
28.0520033221
$VEC
1 1 7.06655994E-01 1.11546781E-03
7.26006486E-04 0.00000000E+00 0.00000000E+00
1 2 1.33046537E-03 0.00000000E+00
0.00000000E+00-6.06446288E-04 7.06655994E-01
1 3 1.11546781E-03 7.26006486E-04
0.00000000E+00 0.00000000E+00-1.33046537E-03
1 4 0.00000000E+00 0.00000000E+00
6.06446288E-04
2 1 7.06688788E-01 6.92386672E-04
2.14401530E-03 0.00000000E+00 0.00000000E+00
2 2 1.39428434E-03 0.00000000E+00
0.00000000E+00 3.00255871E-04-7.06688788E-01
2 3-6.92386672E-04-2.14401530E-03
0.00000000E+00 0.00000000E+00 1.39428434E-03
2 4 0.00000000E+00 0.00000000E+00
3.00255871E-04
3 1-1.68558837E-01 3.90927753E-01
2.30634938E-01 0.00000000E+00 0.00000000E+00
3 2 1.79557900E-01 0.00000000E+00
0.00000000E+00 5.14780249E-03-1.68558837E-01
3 3 3.90927753E-01 2.30634938E-01
0.00000000E+00 0.00000000E+00-1.79557900E-01
3 4 0.00000000E+00
0.00000000E+00-5.14780249E-03
bis
18 2
1.29333008E-01 0.00000000E+00 0.00000000E+00 1.38890566E+00-5.39986945E-02
18 3
1.44080854E+00-3.44476185E+00 0.00000000E+00 0.00000000E+00 1.29333008E-01
18 4
0.00000000E+00 0.00000000E+00 1.38890566E+00
1 1 7.07194386E-01-1.27634515E-03 1.29005043E-03
0.00000000E+00 0.00000000E+00
1 2 1.48195445E-03 0.00000000E+00
0.00000000E+00-6.28614096E-04 7.07194386E-01
1 3-1.27634515E-03 1.29005043E-03
0.00000000E+00 0.00000000E+00-1.48195445E-03
bis
7 2 0.00000000E+00 0.00000000E+00 2.47049336E-01
0.00000000E+00 0.00000000E+00
7 3 0.00000000E+00 0.00000000E+00
0.00000000E+00 4.69371957E-01 0.00000000E+00
7 4 0.00000000E+00 2.47049336E-01
0.00000000E+00
$END