BSSE energy negative value

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Threads 7
Posts 17
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
  1. 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        
  1. 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        
  1. 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        
  1. 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        
  1. 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     
  1. 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
  1. 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
  1. 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
  1. 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
  1. 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

Forum Vet
Threads 10
Posts 1591
charge on molecule?
What is the charge on the aggregate molecule? Is it -1?
Did you set the COSMO charges for the bq centers to zero?
Edited On 7:21:14 PM PST - Thu, Jan 25th 2018 by Edoapra

Clicked A Few Times
Threads 7
Posts 17
Hi
the charge of complex il -1, with Mn +2 and -3 for the organic compound.
How I could modify input?

Marcel

Forum Vet
Threads 10
Posts 1591
With the two files below I got a positive BSSE error, similar to the gas phase one

This is the cosmo.par file I used

H 1.3
C 2.0
N 1.83
O 1.72
Mn 2.223
bqH 0.
bqC 0.
bqN 0.
bqO 0.
bqMn 0.


This is the input file

start bsse_cosmo
charge -1d0
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-8 lshift 0.25
 grid fine
end
set quickguess t
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


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