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Man führt zuerst die Berechnung mit dem gewünschten Basissatz durch und kopiert aus dem Punch-File (*.pnc) den $VEC-Teil (bei RUNTYP=OPTIMIZE in der Regel den Satz für die optimierte Geometrie). Der $VEC-Teil wird dann in den neuen Inputfile eingefügt (s. Beispiel unten).
!
! O2-Molekuel, Singulett
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=MOREAD NORB=10
$END
$DATA
O2-Molekuel, Singlet
DNH 2
O1
O2 1 1.200
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 8:59:23 LT 21-MAY-2002
E= -148.9694895797, E(NUC)= 27.7153491028
$VEC
1 1 7.05180079E-01 7.36307787E-03 0.000000E+00 0.000000E+00-3.59067178E-04
1 2 7.05180079E-01 7.36307787E-03 0.000000E+00 0.000000E+00 3.59067178E-04
2 1 7.04775136E-01 1.15775327E-02 0.000000E+00 0.000000E+00-3.70306026E-03
2 2-7.04775136E-01-1.15775327E-02 0.000000E+00 0.000000E+00-3.70306026E-03
3 1-1.60824341E-01 5.78320779E-01 0.000000E+00 0.000000E+00-1.66438490E-01
3 2-1.60824341E-01 5.78320779E-01 0.000000E+00 0.000000E+00 1.66438490E-01
4 1-1.75935219E-01 7.77409130E-01 0.000000E+00 0.000000E+00 1.54317944E-01
4 2 1.75935219E-01-7.77409130E-01 0.000000E+00 0.000000E+00 1.54317944E-01
5 1 0.00000000E+00 0.00000000E+00 6.60541094E-01 0.0000E+00 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00 6.60541094E-01 0.0000E+00 0.00000000E+00
6 1-5.97413202E-02 3.20884359E-01 0.00000000E+00 0.0000E+00 6.14959413E-01
6 2-5.97413202E-02 3.20884359E-01 0.00000000E+00 0.0000E+00-6.14959413E-01
7 1 0.00000000E+00 0.00000000E+00 0.00000E+00 6.60541094E-01 0.0000000E+00
7 2 0.00000000E+00 0.00000000E+00 0.00000E+00 6.60541094E-01 0.0000000E+00
8 1 0.00000000E+00 0.00000000E+00 7.65149811E-01 0.00000E+00 0.0000000E+00
8 2 0.00000000E+00 0.00000000E+00-7.65149811E-01 0.00000E+00 0.0000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.000000E+00 7.65149811E-01 0.000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.000000E+00-7.65149811E-01 0.000000E+00
10 1 8.51877839E-02-5.58154113E-01 0.000000E+00 0.000000E+00 9.37120769E-01
10 2-8.51877839E-02 5.58154113E-01 0.000000E+00 0.000000E+00 9.37120769E-01
$END
Dieser $VEC-Teil entspricht dem MO-Teil des Outputfiles:
TOTAL
ENERGY = -148.9694895797
------------------
MOLECULAR ORBITALS
------------------
1
2 3 4 5
-20.6886 -20.6885 -1.5498 -1.0103 -0.6419
AG B1U AG B1U B3U
1 O 1 S
0.705180 0.704775 -0.160824 -0.175935 0.000000
2 O 1 S 0.007363 0.011578 0.578321 0.777409 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.660541
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z -0.000359 -0.003703 -0.166438 0.154318 0.000000
6 O 2 S 0.705180 -0.704775 -0.160824 0.175935 0.000000
7 O 2 S 0.007363 -0.011578 0.578321 -0.777409 0.000000
8 O 2 X 0.000000 0.000000 0.000000 0.000000 0.660541
9 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 O 2 Z 0.000359 -0.003703 0.166438 0.154318 0.000000
6 7 8 9 10
-0.5854 -0.5167 -0.3444 0.1729 0.6854
AG B2U B2G B3G B1U
1 O 1 S
-0.059741 0.000000 0.000000 0.000000 0.085188
2 O 1 S 0.320884 0.000000 0.000000 0.000000 -0.558154
3 O 1 X 0.000000 0.000000 0.765150 0.000000 0.000000
4 O 1 Y 0.000000 0.660541 0.000000 0.765150 0.000000
5 O 1 Z 0.614959 0.000000 0.000000 0.000000 0.937121
6 O 2 S -0.059741 0.000000 0.000000 0.000000 -0.085188
7 O 2 S 0.320884 0.000000 0.000000 0.000000 0.558154
8 O 2 X 0.000000 0.000000 -0.765150 0.000000 0.000000
9 O 2 Y 0.000000 0.660541 0.000000 -0.765150 0.000000
10 O 2 Z -0.614959 0.000000 0.000000 0.000000 0.937121
Bei einer UHF-Rechnung werden offensichtlich beim b-Spinsatz nur die besetzten MO’s berücksichtigt.
!
! O2-Molekuel, Lit.: R=1.21 Å
!
$CONTRL SCFTYP=UHF MULT=3 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=MOREAD NORB=10 $END
$DATA
O2-Molekuel
DNH 4
O1
O2 1 1.2000
$END
--- OPTIMIZED UHF MO-S --- GENERATED AT 8:26:05 LT 21-MAY-2002
E= -149.0522015211, E(NUC)= 27.8155162052
$VEC
1 1 7.04550635E-01 1.26912619E-02 0.00000000E+00 0.00000000E+00-4.02220177E-03
1 2-7.04550635E-01-1.26912619E-02 0.00000000E+00 0.00000000E+00-4.02220177E-03
2 1 7.05025014E-01 7.94318579E-03 0.00000000E+00 0.00000000E+00-2.99760332E-04
2 2 7.05025014E-01 7.94318579E-03 0.00000000E+00 0.00000000E+00 2.99760332E-04
3 1-1.62658394E-01 5.83807840E-01 0.00000000E+00 0.00000000E+00-1.54221329E-01
3 2-1.62658394E-01 5.83807840E-01 0.00000000E+00 0.00000000E+00 1.54221329E-01
4 1-1.78923202E-01 7.93230952E-01 0.00000000E+00 0.00000000E+00 1.28671118E-01
4 2 1.78923202E-01-7.93230952E-01 0.00000000E+00 0.00000000E+00 1.28671118E-01
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00 0.00000000E+00
7 1-5.66662726E-02 3.09939150E-01 0.00000000E+00 0.00000000E+00 6.18083646E-01
7 2-5.66662726E-02 3.09939150E-01 0.00000000E+00 0.00000000E+00-6.18083646E-01
8 1 0.00000000E+00 0.00000000E+00 7.65887591E-01 0.00000000E+00 0.00000000E+00
8 2 0.00000000E+00 0.00000000E+00-7.65887591E-01 0.00000000E+00 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.65887591E-01 0.00000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.65887591E-01 0.00000000E+00
10 1 8.09835125E-02-5.42070423E-01 0.00000000E+00 0.00000000E+00 9.43930584E-01
10 2-8.09835125E-02 5.42070423E-01 0.00000000E+00 0.00000000E+00 9.43930584E-01
1 1 7.05328012E-01 6.78311113E-03 0.00000000E+00 0.00000000E+00-4.43981649E-04
1 2 7.05328012E-01 6.78311113E-03 0.00000000E+00 0.00000000E+00 4.43981649E-04
2 1 7.04989577E-01 1.05795952E-02 0.00000000E+00 0.00000000E+00-3.47529602E-03
2 2-7.04989577E-01-1.05795952E-02 0.00000000E+00 0.00000000E+00-3.47529602E-03
3 1-1.58758083E-01 5.69032370E-01 0.00000000E+00 0.00000000E+00-1.82331140E-01
3 2-1.58758083E-01 5.69032370E-01 0.00000000E+00 0.00000000E+00 1.82331140E-01
4 1-1.72381534E-01 7.59700360E-01 0.00000000E+00 0.00000000E+00 1.84433457E-01
4 2 1.72381534E-01-7.59700360E-01 0.00000000E+00 0.00000000E+00 1.84433457E-01
5 1-6.35402022E-02 3.36322933E-01 0.00000000E+00 0.00000000E+00 6.10382552E-01
5 2-6.35402022E-02 3.36322933E-01 0.00000000E+00 0.00000000E+00-6.10382552E-01
6 1 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00 0.00000000E+00
7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00
7 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.60067624E-01 0.00000000E+00
$END
Lässt man den zweiten Teil der MO’s (1 – 7) weg, gibt es eine Fehlermeldung.
MO-Teil des Outputfiles:
TOTAL ENERGY =
-149.0522015211
SPIN SZ =1.000
S-SQUARED =2.004
------------------
MOLECULAR ORBITALS
------------------
**** ALPHA SET ****
1 2
3 4
5
-20.7057
-20.7054 -1.6204 -1.1071 -0.7184
A2U A1G
A1G A2U
EU
1 O 1 S 0.704551 0.705025 -0.162658
-0.178923 0.000000
2 O 1 S 0.012691 0.007943
0.583808 0.793231 0.000000
3 O 1 X 0.000000 0.000000
0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000
0.000000 0.000000 0.660068
5 O 1 Z -0.004022 -0.000300 -0.154221
0.128671 0.000000
6 O 2 S -0.704551 0.705025 -0.162658
0.178923 0.000000
7 O 2 S -0.012691 0.007943 0.583808
-0.793231 0.000000
8 O 2 X 0.000000 0.000000
0.000000 0.000000 0.000000
9 O 2 Y 0.000000 0.000000
0.000000 0.000000 0.660068
10 O 2 Z -0.004022 0.000300 0.154221
0.128671 0.000000
6 7
8 9
10
-0.7184
-0.6126 -0.4261 -0.4261
0.6489
EU A1G
EG EG
A2U
1 O 1 S 0.000000 -0.056666 0.000000
0.000000 0.080984
2 O 1 S 0.000000 0.309939
0.000000 0.000000 -0.542070
3 O 1 X 0.660068 0.000000
0.765888 0.000000 0.000000
4 O 1 Y 0.000000 0.000000
0.000000 0.765888 0.000000
5 O 1 Z 0.000000 0.618084
0.000000 0.000000 0.943931
6 O 2 S 0.000000 -0.056666 0.000000
0.000000 -0.080984
7 O 2 S 0.000000 0.309939
0.000000 0.000000 0.542070
8 O 2 X 0.660068 0.000000 -0.765888
0.000000 0.000000
9 O 2 Y 0.000000 0.000000
0.000000 -0.765888 0.000000
10 O 2 Z 0.000000 -0.618084 0.000000
0.000000 0.943931
**** BETA SET ****
1 2
3 4
5
-20.6738
-20.6733 -1.4888 -0.9134 -0.5606
A1G A2U
A1G A2U
A1G
1 O 1 S 0.705328 0.704990 -0.158758
-0.172382 -0.063540
2 O 1 S 0.006783 0.010580
0.569032 0.759700 0.336323
3 O 1 X 0.000000 0.000000
0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000
0.000000 0.000000 0.000000
5 O 1 Z -0.000444 -0.003475 -0.182331
0.184433 0.610383
6 O 2 S 0.705328 -0.704990 -0.158758
0.172382 -0.063540
7 O 2 S 0.006783 -0.010580 0.569032
-0.759700 0.336323
8 O 2 X 0.000000 0.000000
0.000000 0.000000 0.000000
9 O 2 Y 0.000000 0.000000
0.000000 0.000000 0.000000
10 O 2 Z 0.000444 -0.003475 0.182331
0.184433 -0.610383
6 7
8 9
10
-0.4454
-0.4454 0.2573 0.2573
0.7378
EU EU
EG EG
A2U
1 O 1 S 0.000000 0.000000
0.000000 0.000000 0.090762
2 O 1 S 0.000000 0.000000
0.000000 0.000000 -0.588184
3 O 1 X 0.660068 0.000000
0.765888 0.000000 0.000000
4 O 1 Y 0.000000 0.660068
0.000000 0.765888 0.000000
5 O 1 Z 0.000000 0.000000
0.000000 0.000000 0.934639
6 O 2 S 0.000000 0.000000
0.000000 0.000000 -0.090762
7 O 2 S 0.000000 0.000000
0.000000 0.000000 0.588184
8 O 2 X 0.660068 0.000000 -0.765888
0.000000 0.000000
9 O 2 Y 0.000000 0.660068
0.000000 -0.765888 0.000000
10 O 2 Z 0.000000 0.000000 0.000000
0.000000 0.934639
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