Hi
I performed a single point calculation on organo-metallic complex in solvent (=H2O) with NW6.6
I define three fragments
1) Organic compound
2) metal ion
3) one water cordinated
geometry units angstroms print xyz autosym
H -1.80454038 1.04021228 1.18099096
C -0.46131493 1.04571770 -1.48677321
H 0.49102527 0.83564277 -1.98752566
C -1.16091241 2.21525659 -2.23654672
C -1.55476794 3.36727071 -1.30419457
H -2.24685444 4.04726358 -1.82648912
C -2.20966216 2.80089342 -0.04505880
H -3.10549275 2.23065394 -0.34693076
H -2.56003901 3.60697810 0.61871610
C -1.25219980 1.87921066 0.74144750
H -0.80102620 2.42471398 1.58186990
N -0.11310082 1.32435765 -0.06182865
C -1.30225709 -0.23841599 -1.50712252
C 1.12534689 2.10906920 0.14994450
N -0.58440464 -1.38836378 -0.89725513
C 0.40365711 -1.99744117 -1.81715888
H 0.04745728 -2.00790558 -2.86118493
H 0.55728847 -3.04446115 -1.51486533
C -1.52574061 -2.35091197 -0.29109352
H -0.98439914 -3.29071264 -0.10198904
H -2.38343373 -2.58156005 -0.94582884
C -2.02533703 -1.87227656 1.09191117
O -3.09052316 -2.32375713 1.52610440
O -1.23125273 -1.07980033 1.71984702
H 0.97432135 3.19769159 0.07929083
H 1.85556987 1.81335254 -0.61799304
C 1.77085855 1.77983010 1.52179374
O 2.49998779 2.62476984 2.04934730
O 1.52194688 0.60750598 1.99319711
Mn 0.49569620 -0.55210190 0.68144159
H -2.07482725 1.83153543 -2.72104811
H -0.50951389 2.57908054 -3.04580516
H -1.60547833 -0.47861797 -2.54156827
H -2.22516479 -0.07098098 -0.93176827
C 1.79658744 -1.33402676 -1.74384010
O 2.58110290 -1.47437445 -2.68815982
O 2.05679445 -0.71875998 -0.64604310
H -0.67054920 3.96866019 -1.03506664
O 1.25020777 -2.42696195 1.52166743
H 1.66687155 -2.99525761 0.85342518
H 0.51789527 -2.96397175 1.86650052
end
BASIS "ao basis" PRINT
- BASIS SET: (4s,1p) -> [2s,1p]
H S
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
H S
0.12194962 1.0000000
H P
0.8000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
C S
1238.4016938 0.0054568832082
186.29004992 0.0406384092110
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
C S
0.40245147363 1.0000000
C S
0.13090182668 1.0000000
C P
9.4680970621 0.038387871728
2.0103545142 0.21117025112
0.54771004707 0.51328172114
C P
0.15268613795 1.0000000
C D
0.8000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
N S
1712.8415853 -0.53934125305E-02
257.64812677 -0.40221581118E-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
N S
0.58731856571 1.0000000
N S
0.18764592253 1.0000000
N P
13.571470233 -0.40072398852E-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
N P
0.21954348034 1.0000000
N D
1.0000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
O S
2266.1767785 -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
O S
0.80975975668 1.0000000
O S
0.25530772234 1.0000000
O P
17.721504317 0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
O P
0.27641544411 1.0000000
O D
1.2000000 1.0000000
- BASIS SET: (14s,9p,5d) -> [5s,3p,2d]
Mn S
56137.0090370 0.14321304702E-02
8429.2063943 0.10972509162E-01
1917.8277233 0.54382468712E-01
541.36230198 0.18884335129
176.00069142 0.38198025054
60.500477010 0.29156772596
Mn S
117.17282882 -0.10933661328
13.596973368 0.64305039431
5.5483996341 0.45848970584
Mn S
9.4662853530 -0.22538977259
1.5595006070 0.72307758657
0.65230205868 0.45300721536
Mn S
0.84003734475E-01 1.0000000
Mn S
0.31256098581E-01 1.0000000
Mn P
706.00497535 0.95055518167E-02
166.19728820 0.70356271142E-01
52.452061906 0.27005556982
18.746932862 0.52574344602
6.9282991622 0.34254033223
Mn P
3.4772204938 0.33994073736
1.3406906449 0.57203836254
0.50498803038 0.23847605831
Mn P
0.1276500 1.0000000
Mn D
35.423264935 0.26985304111E-01
9.7814221451 0.14383458648
3.2673488767 0.36418958377
1.1026472189 0.48152670661
Mn D
0.33743205934 1.0000000
- BASIS SET: (4s,1p) -> [2s,1p]
bqH S
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
bqH S
0.12194962 1.0000000
bqH P
0.8000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
bqC S
1238.4016938 0.0054568832082
186.29004992 0.0406384092110
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
bqC S
0.40245147363 1.0000000
bqC S
0.13090182668 1.0000000
bqC P
9.4680970621 0.038387871728
2.0103545142 0.21117025112
0.54771004707 0.51328172114
bqC P
0.15268613795 1.0000000
bqC D
0.8000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
bqN S
1712.8415853 -0.53934125305E-02
257.64812677 -0.40221581118E-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
bqN S
0.58731856571 1.0000000
bqN S
0.18764592253 1.0000000
bqN P
13.571470233 -0.40072398852E-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
bqN P
0.21954348034 1.0000000
bqN D
1.0000000 1.0000000
- BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
bqO S
2266.1767785 -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
bqO S
0.80975975668 1.0000000
bqO S
0.25530772234 1.0000000
bqO P
17.721504317 0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
bqO P
0.27641544411 1.0000000
bqO D
1.2000000 1.0000000
- BASIS SET: (14s,9p,5d) -> [5s,3p,2d]
bqMn S
56137.0090370 0.14321304702E-02
8429.2063943 0.10972509162E-01
1917.8277233 0.54382468712E-01
541.36230198 0.18884335129
176.00069142 0.38198025054
60.500477010 0.29156772596
bqMn S
117.17282882 -0.10933661328
13.596973368 0.64305039431
5.5483996341 0.45848970584
bqMn S
9.4662853530 -0.22538977259
1.5595006070 0.72307758657
0.65230205868 0.45300721536
bqMn S
0.84003734475E-01 1.0000000
bqMn S
0.31256098581E-01 1.0000000
bqMn P
706.00497535 0.95055518167E-02
166.19728820 0.70356271142E-01
52.452061906 0.27005556982
18.746932862 0.52574344602
6.9282991622 0.34254033223
bqMn P
3.4772204938 0.33994073736
1.3406906449 0.57203836254
0.50498803038 0.23847605831
bqMn P
0.1276500 1.0000000
bqMn D
35.423264935 0.26985304111E-01
9.7814221451 0.14383458648
3.2673488767 0.36418958377
1.1026472189 0.48152670661
bqMn D
0.33743205934 1.0000000
end
cosmo
solvent water
parameters cosmo.par
end
dft
mult 2
xc b3lyp
disp vdw 3
maxiter 600
convergence energy 1d-7
convergence damp 33 lshift .3
grid fine
end
bsse
mon Mn 30
charge +2 mult 2
mon water 39 40 41
charge 0 mult 1
mon org 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38
charge -3 mult 1
end
task dft energy
In output I obtain
BSSE error = -0.142376468325
Supermolecular energy = -2255.261940111981
Corrected energy = -2255.404316580306
why the BSSE error is a negative value, and again why optimized strucure used for bsse calculation has got a different energy also if it's calculated with same level?
OPT structure -2255.26205512
there is a significative difference : 0.07 Kcal/mol
Marcel
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