From chemistry-request@ccl.net Sat May 14 01:12:30 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4E5CTJL010749 for ; Sat, 14 May 2005 01:12:29 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j4E5CTlX010748 for chemistry/at/ccl.net; Sat, 14 May 2005 01:12:29 -0400 Date: Sat, 14 May 2005 01:12:29 -0400 Message-Id: <200505140512.j4E5CTlX010748/at/server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request/at/ccl.net using -f From: "zhen, , gong" To: chemistry/at/ccl.net X-Web-Message-Number: 050514011151-10718 Subject: W:energy decomposition by orient3.2 package X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net 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 Switch INDUCE ON Stop ********************* Thank you very much! with best wishes! yours gong zhen chiese academy of science, China