From chemistry-request@ccl.net Sat May 14 00:39:07 2005 Received: from smtp017.mail.yahoo.com (smtp017.mail.yahoo.com [216.136.174.114]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j4E4cutv008745 for ; Sat, 14 May 2005 00:38:57 -0400 Received: from unknown (HELO yahoo.com.cn) (yanliangren?2002@61.183.207.52 with plain) by smtp017.mail.yahoo.com with SMTP; 14 May 2005 03:38:53 -0000 Message-ID: <42857096.3070402~at~yahoo.com.cn> Date: Sat, 14 May 2005 11:29:26 +0800 From: yanliangren_2002 User-Agent: Mozilla/5.0 (X11; U; Linux i686; zh-CN; rv:1.2.1) Gecko/20030225 X-Accept-Language: zh-cn,zh MIME-Version: 1.0 To: chemistry~at~ccl.net Subject: how to plot gaussian curve! Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.9 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear everybody: Now, there are some discontinuous data in my hand, such as, 2.3003,0.0194 3.0855,0.1721 3.3863,0.3955 3.4766,0.1141 3.6585,0.0111 4.0643,0.0044. I intend to fit the gaussian curve by using these data, anybody can give me some advice. Thank u very much. Best wish to u. _________________________________________________________ Do You Yahoo!? C~at~E.CG5DCXC\NdFw#! http://yahoo.eachnet.com/fu/co/rd.php?http://pages.eachnet.com/st/page/women/women.htm 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 From chemistry-request@ccl.net Sat May 14 09:31:35 2005 Received: from FRESNO.NET.UNIOVI.ES (fresno.net.uniovi.es [156.35.11.2]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4EDVRgO031861 for ; Sat, 14 May 2005 09:31:28 -0400 Received: from CONVERSION-DAEMON.fresno.net.uniovi.es by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) id <01LO918N9WCW001RLX^at^fresno.net.uniovi.es> for chemistry^at^ccl.net; Sat, 14 May 2005 13:55:19 +0200 (MET) Received: from webuniovi.innova.uniovi.es (webuniovi.innova.uniovi.es [156.35.33.99]) by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) with ESMTP id <01LO918MVASY001Q4G^at^fresno.net.uniovi.es> for chemistry^at^ccl.net; Sat, 14 May 2005 13:55:18 +0200 (MET) Received: from localhost ([127.0.0.1] helo=priv120.usc.es) by webuniovi.innova.uniovi.es with esmtp (Exim 3.36 #1 (Debian)) id 1DWvE9-0005fS-00 for ; Sat, 14 May 2005 13:54:41 +0200 Date: Sat, 14 May 2005 13:50:43 +0200 From: rubenmp^at^correo.uniovi.es Subject: ONIOM X-Sender: rubenmp^at^correo.uniovi.es To: chemistry^at^ccl.net Reply-to: rubenmp^at^correo.uniovi.es Message-id: MIME-version: 1.0 X-Mailer: Mailreader.com v2.3.36 (2005-03-14) Content-type: text/plain; charset=iso8859-1 Content-transfer-encoding: 7BIT X-Originating-Host: priv120.usc.es [193.144.74.118]; Sat, 14 May 2005 11:54:41 GMT X-Browser: Mozilla/4.0 (compatible; MSIE 6.0; Windows NT 5.1; SV1), JavaScript: On X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCLers, I'm carring out ONIOM calculations.I don't know what is the way to assign diferent basis functions for diferent atoms in the same layer (for example pseudopotentials for halogens and other basis functions for rest). Thanks in advance. R. =================================================================== EASY and FREE access to your email anywhere: http://Mailreader.com/ Powered by Debian: http://www.debian.org ===================================================================