Subject: W:energy decomposition by orient3.2 package

From: "zhen, , gong" <zgong/at/sibs.ac.cn>
Date: Sat, 14 May 2005 01:12:29 -0400

Dear CCL list communitry:
    Nice to meet you!
    I'm doing some work about the energy decomposition of the intermolecular interactions. The orient package (by A. J. Stone) developped a module to do the work like this. 
    The interaction energy can be divided into four terms, electrostatic, exchange-repulsion, induction, and dispersion energies. The ES and induction terms can be calculated by the multipole and polarizability of the two moities. 
    But for the rest two terms, EX-REP and DISPER, the package employed a empirical formula, so, a set of reliable pair potential parameters should be specified. I have no the parameters, so I ask for anyone who had done similar works to help me, give me the Ca-C and C-H pair parameters.

The following is my input file:

***************
Default rank 5

Types
C   Z 6 
H   Z 1
Ca  Z 20
End

Molecule 'COT' at 0.0 0.0 0.0 rotated 0.0 0.0 0.0

C1          -2.1640686700    2.7354584200   -0.9085408690    Rank  5  Type C
   -0.1842902837
   -0.1599406851    0.0533968458   -0.0674916421
   -0.5603304498   -0.0083633644    0.0105745475    0.0710039423    0.3002549672
   -0.6695427068   -0.4905140155    0.6200217578    0.0844387279    0.3570993185
   -1.9384618899   -0.9057597170
    0.8670559033   -0.4938289963    0.6242031330   -0.6088803051   -2.5749571843
   -0.0653519080   -0.0305317271    0.2443958415   -0.1224429609
    0.2963768603    0.2919319804   -0.3690091679   -0.1777772376   -0.7517818010
   -3.0002337660   -1.4018374189   -0.7964960913    0.3989961137   -0.3209061876
    1.5440218134

C2           0.4040325930    3.4644864500   -0.9085408690    Rank  5  Type C
   -0.1851553200
   -0.1624544088   -0.0099752404   -0.0855303993
   -0.5547487611    0.0019933345    0.0171046255    0.2948022827   -0.0697072458
   -0.6709072354    0.0882978998    0.7571535241    0.3473153130   -0.0821251540
    0.7390798073    2.0355130554
    0.7741975109    0.0979259472    0.8396187557   -2.6458398016    0.6256337860
    0.0506532904    0.1395230416   -0.1645062840    0.0824067256
    0.4493426030   -0.0073352223   -0.0630123124   -0.5100180178    0.1205867648
    1.1803680087    3.2508900141    1.0655894909   -0.5337600395   -1.0119037633
   -1.5428885314

C3          -0.4040317090   -3.4644877900   -0.9085408690    Rank  5  Type C
   -0.1851499630
   -0.1624559128    0.0099781745    0.0855384182
   -0.5547660076   -0.0019930214   -0.0171055900    0.2947916733   -0.0696997656
   -0.6709081700   -0.0883044438   -0.7571686890    0.3473107810   -0.0821249286
   -0.7390872237   -2.0355099339
    0.7742129824   -0.0979268096   -0.8396232487   -2.6458140771    0.6256162515
   -0.0506558718   -0.1395275714   -0.1645068182    0.0823919507
    0.4493341286    0.0073471380    0.0630391320   -0.5099940589    0.1205806097
   -1.1803447379   -3.2509000077    1.0655892386   -0.5337595836    1.0119016790
    1.5428330734

C4           2.1640679900   -2.7354563300   -0.9085408690    Rank  5  Type C
   -0.1842907102
   -0.1599387734   -0.0533915381    0.0674938155
   -0.5603200950    0.0083626311   -0.0105727490    0.0709909486    0.3002629166
   -0.6695416741    0.4904994071   -0.6200250758    0.0844396671    0.3571018387
    1.9384739718    0.9057364364
    0.8670520829    0.4938273093   -0.6241993511   -0.6088537113   -2.5749763673
    0.0653516517    0.0305265169    0.2444325725   -0.1224081869
    0.2963864814   -0.2919028169    0.3690243046   -0.1777820744   -0.7518000616
    3.0001981007    1.4018800582   -0.7964899457    0.3990077759    0.3208487101
   -1.5440328899

C5          -3.4644879300    0.4040319480   -0.9085446490    Rank  5  Type C
   -0.1851525543
   -0.1624522049    0.0855344536   -0.0099727100
   -0.5547522946   -0.0170980701    0.0019965795   -0.2947946910    0.0697120723
   -0.6709168657   -0.7571515190    0.0883029351   -0.3473033308    0.0821240920
    2.0355163965   -0.7390712560
    0.7742009866   -0.8396133241    0.0979025557    2.6458391343   -0.6256355276
    0.1395032117   -0.0506575569   -0.1644998427    0.0824112262
    0.4493755085    0.0630284407   -0.0073580836    0.5100374473   -0.1206252946
    3.2509003420   -1.1803980326    1.0655894414   -0.5338015565    1.5428687746
   -1.0119016338

C6          -2.7354581800   -2.1640685400   -0.9085446490    Rank  5  Type C
   -0.1842882903
   -0.1599375260    0.0674928101    0.0533966031
   -0.5603246069   -0.0105675681   -0.0083631453   -0.0710020736   -0.3002539157
   -0.6695516603   -0.6200154627   -0.4905156632   -0.0844374868   -0.3570939492
   -0.9057612895    1.9384605842
    0.8670603656   -0.6242085288   -0.4938045512    0.6088842758    2.5749664774
   -0.0305303530    0.0653231111    0.2444017347   -0.1224514311
    0.2964193990    0.3690113944    0.2919575461    0.1777563271    0.7518372228
   -1.4018525868    3.0002370517   -0.7965203234    0.3989684471   -1.5440091339
   -0.3209133660

C7           3.4644870900   -0.4040340750   -0.9085427590    Rank  5  Type C
   -0.1851559159
   -0.1624529151   -0.0855321729    0.0099752194
   -0.5547494003    0.0170985906   -0.0019942490   -0.2948016077    0.0697089543
   -0.6709162463    0.7571461331   -0.0882965662   -0.3473021042    0.0821207530
   -2.0355156899    0.7390803351
    0.7741897871    0.8396071979   -0.0979147550    2.6458461356   -0.6256380859
   -0.1395007047    0.0506579955   -0.1645014657    0.0824050835
    0.4493660057   -0.0630170669    0.0073421398    0.5100354804   -0.1205990468
   -3.2508926875    1.1803837362    1.0655913786   -0.5337984493   -1.5428744030
    1.0119184696

C8           2.7354582900    2.1640689100   -0.9085427590    Rank  5  Type C
   -0.1842879658
   -0.1599387660   -0.0674972038   -0.0533987647
   -0.5603307996    0.0105683748    0.0083624200   -0.0709973296   -0.3002543605
   -0.6695525788    0.6200277499    0.4905124898   -0.0844370181   -0.3570897350
    0.9057504951   -1.9384709458
    0.8670618173    0.6242031346    0.4938116595    0.6088693410    2.5749637224
    0.0305269833   -0.0653247301    0.2444153354   -0.1224331402
    0.2964111795   -0.3690390743   -0.2919413094    0.1777685937    0.7518165150
    1.4018597950   -3.0002260025   -0.7965123645    0.3989827743    1.5439972822
    0.3208957595

H1          -3.4266786300    4.3314418300   -0.8500595190    Rank  5  Type H
    0.0082538169
    0.0033549284   -0.1240753031    0.1568357531
    0.0072659428    0.0025711723   -0.0032498457    0.0247717347    0.1047606882
   -0.0023354241   -0.0120945947    0.0152876034   -0.0006216851   -0.0026300622
    0.0886215742    0.0414087265
    0.0971129489   -0.0004977009    0.0006280518   -0.0163039717   -0.0689493637
   -0.0005796645   -0.0002705957   -0.0176039793    0.0088189475
   -0.0018961245    0.0748042983   -0.0945541599   -0.0006243389   -0.0026354434
   -0.1724039857   -0.0805564570    0.0015909087   -0.0007953838   -0.0718587127
    0.3457576415

H2           0.6397625820    5.4858203100   -0.8500595190    Rank  5  Type H
    0.0082540205
    0.0033548880    0.0231647922    0.1986338638
    0.0072659447   -0.0004801301   -0.0041160478    0.1047608954   -0.0247714636
   -0.0023354384    0.0022581176    0.0193620044   -0.0026299875    0.0006220759
   -0.0333847296   -0.0919456103
    0.0971130568    0.0000934711    0.0007959053   -0.0689498072    0.0163036434
    0.0002181055    0.0006014165    0.0176041897   -0.0088181842
   -0.0018961085   -0.0139660284   -0.1197545857   -0.0026359399    0.0006221362
    0.0649465008    0.1788705719   -0.0015896371    0.0007978445   -0.1936755018
   -0.2953004481

H3          -0.6397632590   -5.4858182100   -0.8500595190    Rank  5  Type H
    0.0082535294
    0.0033549306   -0.0231651148   -0.1986340357
    0.0072658915    0.0004801515    0.0041160568    0.1047606503   -0.0247716308
   -0.0023354288   -0.0022582560   -0.0193621315   -0.0026299699    0.0006220988
    0.0333848739    0.0919450787
    0.0971129658   -0.0000934785   -0.0007958793   -0.0689494691    0.0163033608
   -0.0002181155   -0.0006013854    0.0176047277   -0.0088178640
   -0.0018961242    0.0139667262    0.1197543181   -0.0026359642    0.0006221345
   -0.0649466345   -0.1788696452   -0.0015896675    0.0007978530    0.1936752082
    0.2952998224

H4           3.4266787400   -4.3314414600   -0.8500595190    Rank  5  Type H
    0.0082540313
    0.0033548996    0.1240752049   -0.1568355528
    0.0072658433   -0.0025711504    0.0032498505    0.0247717242    0.1047609059
   -0.0023354261    0.0120943841   -0.0152878137   -0.0006217115   -0.0026300564
   -0.0886221597   -0.0414086523
    0.0971133078    0.0004976958   -0.0006280634   -0.0163037641   -0.0689499402
    0.0005796793    0.0002705761   -0.0176042670    0.0088181757
   -0.0018961224   -0.0748037663    0.0945550905   -0.0006243273   -0.0026354445
    0.1724053193    0.0805562998    0.0015909107   -0.0007953668    0.0718589851
   -0.3457591006

H5          -5.4858200700    0.6397627170   -0.8500708580    Rank  5  Type H
    0.0082538302
    0.0033540896   -0.1986340099    0.0231649319
    0.0072660094    0.0041155525   -0.0004798411   -0.1047607059    0.0247715134
   -0.0023357331   -0.0193620041    0.0022581922    0.0026294597   -0.0006215550
   -0.0919452113    0.0333847546
    0.0971128335   -0.0007967849    0.0000922649    0.0689493983   -0.0163034399
    0.0006002714   -0.0002182115    0.0176043023   -0.0088179543
   -0.0018933275    0.1197543784   -0.0139663777    0.0026370655   -0.0006247168
    0.1788696648   -0.0649464249   -0.0015904576    0.0007951467    0.2952994128
   -0.1936749864

H6          -4.3314415900   -3.4266785000   -0.8500708580    Rank  5  Type H
    0.0082537867
    0.0033541064   -0.1568357838   -0.1240752887
    0.0072659926    0.0032495809    0.0025706481   -0.0247717293   -0.1047606438
   -0.0023357217   -0.0152876004   -0.0120945467    0.0006219361    0.0026293534
    0.0414086513   -0.0886214997
    0.0971128530   -0.0006294456   -0.0004971334    0.0163038699    0.0689492154
   -0.0002705871    0.0005785271   -0.0176040104    0.0088187897
   -0.0018933401    0.0945541949    0.0748042167    0.0006225255    0.0026376041
   -0.0805563124    0.1724036320    0.0015892353   -0.0007976472   -0.3457571147
   -0.0718589256

H7           5.4858209500   -0.6397640640   -0.8500708580    Rank  5  Type H
    0.0082543976
    0.0033538330    0.1986339546   -0.0231649166
    0.0072660034   -0.0041153777    0.0004798207   -0.1047608731    0.0247716528
   -0.0023356967    0.0193620009   -0.0022577858    0.0026294015   -0.0006215388
    0.0919456579   -0.0333846271
    0.0971130056    0.0007968439   -0.0000922729    0.0689496056   -0.0163041582
   -0.0006003078    0.0002182201    0.0176036445   -0.0088189530
   -0.0018932066   -0.1197547362    0.0139650871    0.0026369114   -0.0006246779
   -0.1788704839    0.0649463584   -0.0015903434    0.0007950928   -0.2952993800
    0.1936765746

H8           4.3314434200    3.4266796500   -0.8500708580    Rank  5  Type H
    0.0082544723
    0.0033538512    0.1568357294    0.1240753581
    0.0072660871   -0.0032494449   -0.0025705412   -0.0247716474   -0.1047607799
   -0.0023356907    0.0152876790    0.0120942431    0.0006219262    0.0026293003
   -0.0414085729    0.0886218069
    0.0971128319    0.0006295007    0.0004971782    0.0163035215    0.0689494718
    0.0002706017   -0.0005785722   -0.0176040310    0.0088179417
   -0.0018932101   -0.0945549016   -0.0748034672    0.0006224879    0.0026374357
    0.0805560369   -0.1724042904    0.0015891143   -0.0007975793    0.3457571759
    0.0718592703
    
END

Molecule 'Calcium' at 0.0 0.0 0.0 rotated 0.0 0.0 0.0

Ca1          0.0000000000    0.0000000000    2.5205275600    Rank  5  Type Ca
    1.4117390971
    0.5393948666   -0.0000000385   -0.0000001897
    0.5699515449   -0.0000001160    0.0000000067    0.0000001012   -0.0000009790
   -2.5093776411    0.0000024446    0.0000013011    0.0000058490    0.0000031153
   -0.0000034418   -0.0000050614
   -3.3355577699   -0.0000057096   -0.0000035267   -0.0000035720   -0.0000026669
    0.0000052193    0.0000076243    0.0000027546    0.0000082263
   47.6104758323   -0.0000033049    0.0000055734   -0.0000454328   -0.0000239283
   -0.0000006590   -0.0000005406   -0.0000082074   -0.0000168694    0.0000189311
    0.0000545706

End

Units bohr Hartree
Pairs
   H  H        rho  alpha   C6
     00 00 0  3.95  2.270   2.10
     end
   H  C        rho  alpha   C6
     00 00 0  4.94  2.085   8.56
     end
   C  C        rho  alpha  C6
     00 00 0  5.98  1.947  30.55
     end
   Ca  H        rho  alpha  C6
     00 00 0    ???   ???   ???
     end
   Ca  C        rho  alpha  C6
     00 00 0   ???   ???   ???
     end         
End

Polarizabilities for 'COT'
Read rank 1 sites C1
0.00000   0.00000   0.00000   0.00000
0.00000   8.38430   0.33287   0.33925
0.00000   0.33287   7.12031  -1.36620
0.00000   0.33925  -1.36620   4.24877
Read rank 1 sites C2
0.00000   0.00000   0.00000   0.00000
0.0000    8.08744  -0.62778  -0.72441
0.0000   -0.62778   7.42171  -1.20313
0.0000   -0.72441  -1.20313   4.24697
Read rank 1 sites C3
0.00000   0.00000   0.00000   0.00000
0.00000   8.08741  -0.62768   0.72441 
0.00000  -0.62768   7.42207   1.20302 
0.00000   0.72441   1.20302   4.24698 
Read rank 1 sites C4
0.00000   0.00000   0.00000   0.00000
0.00000   8.38453   0.33248  -0.33904
0.00000   0.33248   7.12089   1.36593
0.00000  -0.33904   1.36593   4.24877
Read rank 1 sites C5
0.00000   0.00000   0.00000   0.00000
0.00000   7.42176   0.62784   1.20314 
0.00000   0.62784   8.08738  -0.72440 
0.00000   1.20314  -0.72440   4.24696 
Read rank 1 sites C6
0.00000   0.00000   0.00000   0.00000
0.00000   7.12029  -0.33278   1.36622
0.00000  -0.33278   8.38421   0.33926
0.00000   1.36622   0.33926   4.24877
Read rank 1 sites C7
0.00000   0.00000   0.00000   0.00000
0.00000   7.42185   0.62781  -1.20313
0.00000   0.62781   8.08733   0.72439
0.00000  -1.20313   0.72439   4.24696
Read rank 1 sites C8
0.00000   0.00000   0.00000   0.00000
0.00000   7.12037  -0.33282  -1.36621 
0.00000  -0.33282   8.38422  -0.33926 
0.00000  -1.36621  -0.33926   4.24877 
Read rank 1 sites H1
0.00000   0.00000   0.00000   0.00000
0.00000   2.16618  -0.65994   0.04153 
0.00000  -0.65994   4.65673  -0.16674 
0.00000   0.04153  -0.16674   1.11153 
Read rank 1 sites H2
0.00000   0.00000   0.00000   0.00000
0.00000   2.75138   1.24520  -0.08859 
0.00000   1.24520   4.07142  -0.14733 
0.00000  -0.08859  -0.14733   1.11156 
Read rank 1 sites H3
0.00000   0.00000   0.00000   0.00000
0.00000   2.75131   1.24524   0.08859   
0.00000   1.24524   4.07140   0.14733   
0.00000   0.08859   0.14733   1.11158   
Read rank 1 sites H4
0.00000   0.00000   0.00000   0.00000
0.00000   2.16613  -0.65997  -0.04153  
0.00000  -0.65997   4.65676   0.16674  
0.00000  -0.04153   0.16674   1.11154  
Read rank 1 sites H5
0.00000   0.00000   0.00000   0.00000
0.00000   4.07142  -1.24519   0.14734 
0.00000  -1.24519   2.75137  -0.08859 
0.00000   0.14734  -0.08859   1.11156 
Read rank 1 sites H6
0.00000   0.00000   0.00000   0.00000
0.00000   4.65672   0.65996   0.16676  
0.00000   0.65996   2.16617   0.04153  
0.00000   0.16676   0.04153   1.11152  
Read rank 1 sites H7
0.00000   0.00000   0.00000   0.00000
0.00000   4.07145  -1.24520  -0.14735 
0.00000  -1.24520   2.75137   0.08859 
0.00000  -0.14735   0.08859   1.11156 
Read rank 1 sites H8
0.00000   0.00000   0.00000   0.00000
0.00000   4.65675   0.65995  -0.16676
0.00000   0.65995   2.16617  -0.04153
0.00000  -0.16676  -0.04153   1.11153
End

Polarizabilities for 'Calcium'

Read rank 1 sites Ca1
0.00000   0.00000   0.00000   0.00000
0.00000  26.11886   0.00014   0.00002
0.00000   0.00014  26.11865  -0.00001
0.00000   0.00002  -0.00001  20.12107
End

Title 'mf and benzene'

Units Angstrom kJ/mol

Energy details

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Stop

*********************

Thank you very much!

with best wishes!

                             yours gong zhen   
                           chiese academy of science, China