From chemistry-request@server.ccl.net Thu Sep 27 15:38:10 2001 Received: from server.mldnet.com (root@[212.56.192.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f8RJc6520809 for ; Thu, 27 Sep 2001 15:38:07 -0400 Received: from ppp-212.56.193.180.mldnet.com (ppp-212.56.193.180.mldnet.com [212.56.193.180]) by server.mldnet.com (8.9.3/8.9.3) with ESMTP id WAA10354 for ; Thu, 27 Sep 2001 22:37:56 +0300 Date: Thu, 27 Sep 2001 21:27:18 +0300 From: Mike Peleah X-Mailer: The Bat! (v1.53d) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <17915815522.20010927212718@yahoo.com> To: CHEMISTRY@ccl.net Subject: semiempirical methods... MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----------BB1E21E386A1277" ------------BB1E21E386A1277 Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear CHEMISTRY, I tried to make calculation to compare results of nonempirical methods for heterocyclic compounds. I used isatin (attached gif with structure and original xyz coordinates), based on X-Ray data from Н.А.Фролова, В.Х.Кравцов, В.Н.Биюшкин, Ю.М.Чумаков, О.Н.Белькова, Т.И.Малиновский "Кристаллическая и молекулярная структура изатина" // Журнал Структурной Химии, ╧3, т.29, 1988, с.155-158. Here are some results (I used ArgusLab v.2.0): EHT AM1 PM3 MNDO INDO/1S Energy, au -34.63 -71.19 -65.11 -71.36 -81.29 ZDO Charges C 1 +0.7977 +0.2242 +0.2733 +0.2420 +0.3029 C 2 +0.9255 +0.2654 +0.1588 +0.3100 +0.4211 N 3 -0.0723 -0.3099 +0.1444 -0.3231 -0.1980 C 4 +0.3339 +0.0750 -0.0778 +0.1121 +0.1014 C 5 -0.0155 -0.1669 -0.1362 -0.0962 -0.0442 C 6 +0.0842 -0.0904 -0.0634 -0.0178 -0.0198 C 7 -0.0019 -0.1631 -0.1335 -0.0933 -0.0440 C 8 +0.1194 -0.0372 -0.0096 +0.0362 +0.0286 C 9 -0.0002 -0.1752 -0.1791 -0.1804 +0.0085 O 10 -0.9301 -0.1791 -0.2093 -0.1992 -0.4093 O 11 -1.0887 -0.2824 -0.3251 -0.3008 -0.4859 H 12 +0.1199 +0.2732 +0.1072 +0.2337 +0.1861 H 13 -0.0669 +0.1361 +0.1107 +0.0662 +0.0321 H 14 -0.0645 +0.1368 +0.1047 +0.0635 +0.0361 H 15 -0.0685 +0.1360 +0.1075 +0.0646 +0.0328 H 16 -0.0720 +0.1574 +0.1274 +0.0826 +0.0515 The thing I surprised most is a _sharp_ difference in energies -- in average more than 10 au. Another thing that I find very interesting is differ of charges on C1/C2/N3/H12 atoms in PM3 from all other methods. Could anybody help me? Best regards, Mike mailto:MikePeleah@yahoo.com ------------BB1E21E386A1277 Content-Type: image/gif; name="isatin.gif" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="isatin.gif" R0lGODlh1ACiAPf/AAAAAAEBAQICAgMDAwQEBAUFBQYGBgcHBwgICAkJCQoKCgsLCwwMDA0NDQ4O Dg8PDxAQEBERERISEhMTExQUFBUVFRYWFhcXFxgYGBkZGRoaGhsbGxwcHB0dHR4eHh8fHyAgICEh ISIiIiMjIyQkJCUlJSYmJicnJygoKCkpKSoqKisrKywsLC0tLS4uLi8vLzAwMDExMTIyMjMzMzQ0 NDU1NTY2Njc3Nzg4ODk5OTo6Ojs7Ozw8PD09PT4+Pj8/P0BAQEFBQUJCQkNDQ0REREVFRUZGRkdH R0hISElJSUpKSktLS0xMTE1NTU5OTk9PT1BQUFFRUVJSUlNTU1RUVFVVVVZWVldXV1hYWFlZWVpa WltbW1xcXF1dXV5eXl9fX2BgYGFhYWJiYmNjY2RkZGVlZWZmZmdnZ2hoaGlpaWpqamtra2xsbG1t bW5ubm9vb3BwcHFxcXJycnNzc3R0dHV1dXZ2dnd3d3h4eHl5eXp6ent7e3x8fH19fX5+fn9/f4CA gIGBgYKCgoODg4SEhIWFhYaGhoeHh4iIiImJiYqKiouLi4yMjI2NjY6Ojo+Pj5CQkJGRkZKSkpOT k5SUlJWVlZaWlpeXl5iYmJmZmZqampubm5ycnJ2dnZ6enp+fn6CgoKGhoaKioqOjo6SkpKWlpaam pqenp6ioqKmpqaqqqqurq6ysrK2tra6urq+vr7CwsLGxsbKysrOzs7S0tLW1tba2tre3t7i4uLm5 ubq6uru7u7y8vL29vb6+vr+/v8DAwMHBwcLCwsPDw8TExMXFxcbGxsfHx8jIyMnJycrKysvLy8zM zM3Nzc7Ozs/Pz9DQ0NHR0dLS0tPT09TU1NXV1dbW1tfX19jY2NnZ2dra2tvb29zc3N3d3d7e3t/f 3+Dg4OHh4eLi4uPj4+Tk5OXl5ebm5ufn5+jo6Onp6erq6uvr6+zs7O3t7e7u7u/v7/Dw8PHx8fLy 8vPz8/T09PX19fb29vf39/j4+Pn5+fr6+vv7+/z8/P39/f7+/v///ywAAAAA1ACiAEAI/wD/CRxI sKDBgwgTKlzIsKHDhxAjSpxIsaLFixgzatzIsaPHjwYBFBQpEADJgSdBqlzJsmXGlC5jypxJkyHM mjhz6gR5c6fPkghJpjTZMyHMkyYJFq25FOnPmUsPEkWZ1GfVi1ElXn1KsWdWrhOLOjUadmFTlCWJ ql3Ltq3bqf+ibgX79GvFrHaZ0t0p1uXZvXEB55SrEq/gvIKxmiWs1WxDxBrlzk2sFTFcpZBtZgZK leNko2r5slUq1erizYo5I/0cGexltIlf15W9sm9g0pQLH87NOybqlr97C1fYFnfa4BCLwz4+vLlF uKFFC43uvLr169iza9/e2Dj374dDr//lfLs8+POD0avPjXz9cvMYjwq/2d79UONjTycdD5983Ppd vSYSgL15pR59mOk10k8ILuieVLI1uFFTAtLmW4QPPhaUX2QBRiB3trH0114fXjcUYxNu2BmDCWbo GFpVlZgcfv7JdJ+D6Xn3mIwOndiijSGFxCOOtRF545Dd1difiEGu6FuTLkaEZGrSyadjlO+5hqWJ ROpk5ZbDfQkfax2JaSCYaKap5ppstukmieJR9+acL2ZJ552leecUmXjemd+UfToHaKAHEmqoiocm quScId4Vp4UeTjVodbb9+ZCYsSl66XKWGQklX00OiOakSdrpZJl2jcUndmd+d5SkiPL/NBKss+0X 63oEQvpfXqSWSqeEjd7VIWn5AYljrwV+muKMHh46KIp0IctbsLLeypW07Fn70YjR4snttsTtpqmp 8Y3brLJ5UtnlolClm+a3p4HGq2PYpuqiYeyCq9+qrWl4Hr8BBqxvV2W2e+W569IkKrme5fiefNii +6PBQEl4IcDL7qqrlggzmSemYEac7LEJYymyTbFdtfGDJ9dprsPdvizzzNUyTHG+NDesp7s1+9dq zgMffPOSQBdt9NFIJ6300kw37fTTUItrc9Sslkx1dsopifHVdXk6Ndcdm7cazmCHyWnZ2l22Mtok sl2o2//CHbfcrtJdt7Nrs9kyZRb7/0kotXbzvaHKX2e5N7Np/Q2lpT1azbHjbspZXrH7bvXq4ZId jhNkjPv78MReDqu5sUPf6ODWHplOtH08K7gu6gTXOXqREiscI7+wL5bcXLkLXrt1vSee+uxl/Q6e j7MqDDrMnxHf89m7Z9248Rwq67xuQa28Ne7EBf+cy1F+JVZwZI5YL/gm70w94p8KVXjq6vsNua/T x/zr/MLuGN71XdOuLYvya13BhmU/Rv1vgAIE4P0SiMD1bc5bB9QZA0EVQPyVK4Khq6AF84dBmL0J Xg10oOs0NSX+vUw84ZKgkGxVq4WtqW8i9NzrFPi+t4WFfCCkoQEJCJpLiU8zykOUCfODljjYvYV+ exphjYbIE+jUcHiEI1thaMPE+PyQPN7THeKQhDH3/atEWRReZOoTxidi5VFGnNTlXHiqKZ6IikMq Y/2kKDTgLG5zmJIR4EJYRToqiHJNVOLYkkfBDtbMi4DMWPU+Rywdik2QIPOYHzUjqeh0zioWQhZ/ tPakCSrSjA+UmiQXZLk+Pm+BodogekwZSp+pcm5ty1Qd7yXKwKGvf7ZEWdhyaUgl8tKTHvxlDIf2 y/FskiloZGXIXvk8ZY6KmUR05jLxc8lmOimRVzPTMDnoym0ezZiWBOZzkslJYS4Kc7iRpjnXyc52 uvOd8FxIQAAAOw== ------------BB1E21E386A1277 Content-Type: application/octet-stream; name="iz.xyz" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="iz.xyz" MTYNCiAgQyAgICAgICAgMS4xNjUxMyAgICAgICAgMC44NjMwMSAgICAgICAgMC4wMDAwMQ0KICBD ICAgICAgICAxLjc3ODYxICAgICAgIC0wLjQ5NDkxICAgICAgICAwLjAwMDAxDQogIE4gICAgICAg IDAuODA1MDYgICAgICAgLTEuNDMwMjQgICAgICAgIDAuMDAwMDENCiAgQyAgICAgICAtMC40Mjk2 MCAgICAgICAtMC44MTM2NiAgICAgICAgMC4wMDAwMQ0KICBDICAgICAgIC0xLjY1NzU1ICAgICAg IC0xLjM5ODM4ICAgICAgICAwLjAwMDAxDQogIEMgICAgICAgLTIuNzU4MzUgICAgICAgLTAuNTgy NzIgICAgICAgIDAuMDAwMDENCiAgQyAgICAgICAtMi42MjQyMyAgICAgICAgMC44MDA4NSAgICAg ICAgMC4wMDAwMQ0KICBDICAgICAgIC0xLjM3NzE2ICAgICAgICAxLjM2ODIwICAgICAgICAwLjAw MDAxDQogIEMgICAgICAgLTAuNDY0MzIgICAgICAgIDAuNTQ1OTYgICAgICAgIDAuMDAwMDENCiAg TyAgICAgICAgMS42OTk2MCAgICAgICAgMS45MjYyOCAgICAgICAgMC4wMDAwMQ0KICBPICAgICAg ICAyLjk1OTEyICAgICAgIC0wLjc2MDY3ICAgICAgICAwLjAwMDAwDQogIEggICAgICAgIDAuOTU3 MDIgICAgICAgLTIuNDI4NzggICAgICAgLTAuMDAwNDMNCiAgSCAgICAgICAtMS43Njc3NyAgICAg ICAtMi40NzI3OSAgICAgICAtMC4wMDA0Nw0KICBIICAgICAgIC0zLjc0NTMxICAgICAgIC0xLjAy MTM4ICAgICAgICAwLjAwMDUxDQogIEggICAgICAgLTMuNTA3MjQgICAgICAgIDEuNDIyNzcgICAg ICAgLTAuMDAwNDcNCiAgSCAgICAgICAtMS4yNDMzNCAgICAgICAgMi40Mzk5MiAgICAgICAtMC4w MDA0Nw0K ------------BB1E21E386A1277-- From chemistry-request@server.ccl.net Fri Sep 28 16:08:48 2001 Received: from euch4e.chem.emory.edu ([170.140.59.12]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f8SK8l531186 for ; Fri, 28 Sep 2001 16:08:47 -0400 Received: (from morokuma@localhost) by euch4e.chem.emory.edu (AIX4.3/8.9.3/8.9.3) id QAA28514 for CHEMISTRY@ccl.net; Fri, 28 Sep 2001 16:08:18 -0400 From: Keiji Morokuma Message-Id: <200109282008.QAA28514@euch4e.chem.emory.edu> Subject: IAQMS web site To: CHEMISTRY@ccl.net Date: Fri, 28 Sep 2001 16:08:17 -0400 (EDT) X-Mailer: ELM [version 2.5 PL2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit International Academy of Quantum Molecular Science is pleased to announce the opening of its official web site at http://www.iaqms.org. It contains information on the Academy: News, list of present and deceased Members and their personal information, History, Statutes, list of the IAQMS Award recipients, and the announcement of the next International Congress of Quantum Chemistry (ICQC). ______________________ Keiji Morokuma William H. Emerson Professor of Chemistry, Department of Chemistry Director, Cherry L. Emerson Center for Scientific Computation Emory University 1515 Pierce Dr., Atlanta, GA 30322, USA Phone (404) 727-2180; Fax (404) 727-7412 E-mail: morokuma@emory.edu Web sites: http://www.emory.edu/CHEMISTRY/faculty/morokuma.html http://euch4m.chem.emory.edu/ http://www.emerson.emory.edu/ From chemistry-request@server.ccl.net Fri Sep 28 16:42:50 2001 Received: from traven.uol.com.br ([200.231.206.184]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f8SKgn531952 for ; Fri, 28 Sep 2001 16:42:50 -0400 Received: from npd.ufpe.br (200191112174-dial-user-UOL.acessonet.com.br [200.191.112.174]) by traven.uol.com.br (8.9.1/8.9.1) with ESMTP id RAA29616 for ; Fri, 28 Sep 2001 17:34:55 -0300 (BRT) Message-ID: <3BB4E1FD.FEEDD991@npd.ufpe.br> Date: Fri, 28 Sep 2001 17:47:57 -0300 From: Gerd Bruno Rocha X-Mailer: Mozilla 4.72 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Zindo parameteres. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, does anybody know where i can find the USS, UPP, UDD and UFF parameteres for the lanthanide atoms? Thank you very much, Gerd Bruno From chemistry-request@server.ccl.net Fri Sep 28 12:13:05 2001 Received: from ivory.trentu.ca ([192.75.12.103]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f8SGD5526080 for ; Fri, 28 Sep 2001 12:13:05 -0400 Received: from trentu.ca ([204.225.12.60]) by trentu.ca (PMDF V5.2-32 #37862) with ESMTP id <01K8VBS4OY260005BO@trentu.ca> for chemistry@ccl.net; Fri, 28 Sep 2001 12:11:53 EDT Date: Fri, 28 Sep 2001 12:12:55 -0400 From: elewars Subject: Re: CCL:semiempirical methods... To: Mike Peleah , chemistry@ccl.net Message-id: <3BB4A186.A878E6F@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en References: <17915815522.20010927212718@yahoo.com> Hello, I think your energies are heats of formation (probably in kcal/mol), not a.u. or hartrees (you get hartrees in ab initio calculations). The EH method was never taken seriously for quantitative work; its value lies in its wide range of applicability and its speed, combined with good intuition (= Roald Hoffmann). The other three method's energies are not really in much disagreement, by curent SE standards (see reviews by Dewar and by Stewart). Yes, the PM3 charge for N3 is odd. E. Lewars ====== Mike Peleah wrote: > Dear CHEMISTRY, > > I tried to make calculation to compare results of nonempirical methods > for heterocyclic compounds. I used isatin (attached gif with structure > and original xyz coordinates), based on X-Ray data from Н.А.Фролова, > В.Х.Кравцов, В.Н.Биюшкин, Ю.М.Чумаков, О.Н.Белькова, Т.И.Малиновский > "Кристаллическая и молекулярная структура изатина" // Журнал > Структурной Химии, ╧3, т.29, 1988, с.155-158. > > Here are some results (I used ArgusLab v.2.0): > EHT AM1 PM3 MNDO INDO/1S > Energy, au -34.63 -71.19 -65.11 -71.36 -81.29 > ZDO Charges > C 1 +0.7977 +0.2242 +0.2733 +0.2420 +0.3029 > C 2 +0.9255 +0.2654 +0.1588 +0.3100 +0.4211 > N 3 -0.0723 -0.3099 +0.1444 -0.3231 -0.1980 > C 4 +0.3339 +0.0750 -0.0778 +0.1121 +0.1014 > C 5 -0.0155 -0.1669 -0.1362 -0.0962 -0.0442 > C 6 +0.0842 -0.0904 -0.0634 -0.0178 -0.0198 > C 7 -0.0019 -0.1631 -0.1335 -0.0933 -0.0440 > C 8 +0.1194 -0.0372 -0.0096 +0.0362 +0.0286 > C 9 -0.0002 -0.1752 -0.1791 -0.1804 +0.0085 > O 10 -0.9301 -0.1791 -0.2093 -0.1992 -0.4093 > O 11 -1.0887 -0.2824 -0.3251 -0.3008 -0.4859 > H 12 +0.1199 +0.2732 +0.1072 +0.2337 +0.1861 > H 13 -0.0669 +0.1361 +0.1107 +0.0662 +0.0321 > H 14 -0.0645 +0.1368 +0.1047 +0.0635 +0.0361 > H 15 -0.0685 +0.1360 +0.1075 +0.0646 +0.0328 > H 16 -0.0720 +0.1574 +0.1274 +0.0826 +0.0515 > > The thing I surprised most is a _sharp_ difference in energies -- in > average more than 10 au. Another thing that I find very interesting is > differ of charges on C1/C2/N3/H12 atoms in PM3 from all other methods. > > Could anybody help me? > > Best regards, > Mike mailto:MikePeleah@yahoo.com > > ------------------------------------------------------------------------ > Name: isatin.gif > isatin.gif Type: GIF Image (image/gif) > Encoding: base64 > > Name: iz.xyz > iz.xyz Type: application/x-unknown-content-type-XYZ_auto_file > Encoding: base64