From owner-chemistry@ccl.net Mon Mar 3 06:42:00 2008 From: "Guanna Li gnli#dicp.ac.cn" To: CCL Subject: CCL:G: need a program for vibration analysis Message-Id: <-36392-080303052120-812-MIm+GacTAQtbcqK5SQJpfQ\a/server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Mon, 3 Mar 2008 17:44:19 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli%%dicp.ac.cn] Dear all, I use Gaussian to do frequency calculation, and i want to find a program which can do vibration analysis, anybody who knows please help me! Thank you ! -------------- 2008-03-03 Best wishes Guanna Li Email: gnli=-=dicp.ac.cn From owner-chemistry@ccl.net Mon Mar 3 09:34:00 2008 From: "Alcides Simao alsimao[A]gmail.com" To: CCL Subject: CCL:G: A question to the GAUSSIAN group Message-Id: <-36393-080303092451-14256-10fp9q2m+z2/QUs373xsZA : server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_23353_13616270.1204553789780" Date: Mon, 3 Mar 2008 14:16:29 +0000 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao*o*gmail.com] ------=_Part_23353_13616270.1204553789780 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Michael Frisch, Do you have plans to inplement in GAUSSIAN any kind of Wilson GF method for determination of normal coordinates? Many thanks. Al ------=_Part_23353_13616270.1204553789780 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Michael Frisch,

Do you have plans to inplement in GAUSSIAN any kind of Wilson GF method for determination of normal coordinates?

Many thanks.

Al
------=_Part_23353_13616270.1204553789780-- From owner-chemistry@ccl.net Mon Mar 3 12:58:01 2008 From: "Alcides Simao alsimao~~gmail.com" To: CCL Subject: CCL:G: need a program for vibration analysis Message-Id: <-36394-080303101715-6917-kAEBiMLp7edpIBtzYlPIgw|*|server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_23328_15067162.1204553524341" Date: Mon, 3 Mar 2008 14:12:04 +0000 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao^^gmail.com] ------=_Part_23328_15067162.1204553524341 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Guanna, If you by 'vibration analysis' mean Potential Energy Distribution, (Wilson's GF Method), I will advise you to use GAMESS, who has an integrated PED algorithm. If you mean 'visualizing vibrations', then use GAUSSVIEW, which is the official GAUSSIAN visualizer, although a great deal of program, both free and payed, do this. 2008/3/3, Guanna Li gnli#dicp.ac.cn : > > > Sent to CCL by: "Guanna Li" [gnli%%dicp.ac.cn] > Dear all, > I use Gaussian to do frequency calculation, and i want to find a > program which can do vibration analysis, anybody who knows please help me! > Thank you ! > > -------------- > 2008-03-03 > Best wishes > > Guanna Li > Email: gnli a dicp.ac.cn> > > ------=_Part_23328_15067162.1204553524341 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Guanna,

If you by 'vibration analysis' mean Potential Energy Distribution, (Wilson's GF Method), I will advise you to use GAMESS, who has an integrated PED algorithm.
If you mean 'visualizing vibrations', then use GAUSSVIEW, which is the official GAUSSIAN visualizer, although a great deal of program, both free and payed, do this.


2008/3/3, Guanna Li gnli#dicp.ac.cn <owner-chemistry++ccl.net>:

Sent to CCL by: "Guanna Li" [gnli%%dicp.ac.cn]
  Dear all,
          I use Gaussian to do frequency calculation, and i want to find a program which can do vibration analysis, anybody who knows please help me! Thank you !

--------------
2008-03-03
Best wishes

Guanna Li
Email: gnli a dicp.ac.cn



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------=_Part_23328_15067162.1204553524341-- From owner-chemistry@ccl.net Mon Mar 3 17:08:00 2008 From: "aa aa(!)chemaxon.hu" To: CCL Subject: CCL: Final call for papers: ChemAxon European User Group Meeting - May 7-8, Visegrad, Hungary Message-Id: <-36395-080303165007-17444-uhQ/2i1PnZfP2RtelKC9Vw(_)server.ccl.net> X-Original-From: aa Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 03 Mar 2008 16:49:39 -0500 MIME-Version: 1.0 Sent to CCL by: aa [aa##chemaxon.hu] Excuse cross postings Good day, ChemAxon's 2008 European User Group Meeting will be held on Wednesday and Thursday, May 7-8 at the Thermal Hotel, in Visegrad, Hungary, nearby Budapest. The meeting will be preceded by a Developer Workshop and Training day on May 6th. We are inviting those interested in presenting at the meeting to submit abstracts for review. The deadline for receipt of oral abstracts is March 17th and April 15th for poster abstracts. To submit your abstract please visit: http://www.chemaxon.com/ugm.php Presentations should address how ChemAxon toolkits have been implemented into informatics systems & products, contributed to scientific discovery through generating scientific results and enabled the process of life science discovery. To find out more, please review the meeting main page (http://www.chemaxon.com/UGM/08/index.html), this 2007 meeting report by Wendy Warr (http://www.chemaxon.com/UGM/07/07_UGM_report_Warr.html) or visit the previous meeting archives which include original presentations (http://www.chemaxon.com/UGM/ugm_land.html). We hope you can participate in what has proven to be a most interesting and enjoyable cheminformatics event. See you there. Alex Alex Allardyce Dir. Marketing, ChemAxon From owner-chemistry@ccl.net Mon Mar 3 21:55:01 2008 From: "Guanna Li gnli-$-dicp.ac.cn" To: CCL Subject: CCL: need a program for vibration analysis Message-Id: <-36396-080303215246-653-gaOP29srW/7rZgIXnEq9eQ{=}server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="gb2312" Date: Tue, 4 Mar 2008 10:54:50 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli^-^dicp.ac.cn] RGVhciBBbGNpZGVzLCANCiAgVGhhbmsgeW91IGZvciB5b3VyIGFkdmFuY2UuIGkgaGF2ZSBnYXVz c2lhbnZpZXcsIGJ1dCBpdCBqdXN0IGNhbiB2aXN1YWxpemluZyB2aWJyYXRpb25zLCB3aGF0IGRh dGEgaSB3YW50IHRvIGdldCBpcyB0aGUgdmlicmF0aW9uIGFzc2lnbm1lbnQgZXhhY3RseSAsIGd2 IG9ubHkgY2FuIHNlZSB0aGUgbW9sZWN1bGFyIGlzIG1vdmluZy4NCiAgYW55IGFkdmljZSBpcyB3 ZWxjb21lIQ0KLS0tLS0tLS0tLS0tLS0tLS0tCQkJCSANCkd1YW5uYSBMaQ0KMjAwOC0wMy0wNA0K QmVzdCB3aXNoZXMgICANClN0YXRlIEtleSBMYWJvcmF0b3J5IG9mIENhdGFseXNpcw0KRGFsaWFu IEluc3RpdHV0ZSBvZiBDaGVtaWNhbCBQaHlzaWNzDQpDaGluZXNlIEFjYWRlbXkgb2YgU2NpZW5j ZXMNCiANCjQ1NyBaaG9uZ3NoYW4gUm9hZCwgRGFsaWFuIDExNjAyMywgQ2hpbmENCiANClRlbDog Kzg2LTQxMS04NDM3IDkzMDINCkVtYWlsOiBnbmxpQGRpY3AuYWMuY24NCg0KLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLQ0Kt6K8/sjL o7pBbGNpZGVzIFNpbWFvIGFsc2ltYW9+fmdtYWlsLmNvbQ0Kt6LLzcjVxtqjujIwMDgtMDMtMDQg MDI6MTI6MDYNCsrVvP7Iy6O6TGksIEd1YW5uYSAtaWQjM2R2LQ0Ks63LzaO6DQrW98zio7pDQ0w6 RzogbmVlZCBhIHByb2dyYW0gZm9yIHZpYnJhdGlvbiBhbmFseXNpcw0KDQpEZWFyIEd1YW5uYSwN Cg0KSWYgeW91IGJ5ICd2aWJyYXRpb24gYW5hbHlzaXMnIG1lYW4gUG90ZW50aWFsIEVuZXJneSBE aXN0cmlidXRpb24sIChXaWxzb24ncw0KR0YgTWV0aG9kKSwgSSB3aWxsIGFkdmlzZSB5b3UgdG8g dXNlIEdBTUVTUywgd2hvIGhhcyBhbiBpbnRlZ3JhdGVkIFBFRA0KYWxnb3JpdGhtLg0KSWYgeW91 IG1lYW4gJ3Zpc3VhbGl6aW5nIHZpYnJhdGlvbnMnLCB0aGVuIHVzZSBHQVVTU1ZJRVcsIHdoaWNo IGlzIHRoZQ0Kb2ZmaWNpYWwgR0FVU1NJQU4gdmlzdWFsaXplciwgYWx0aG91Z2ggYSBncmVhdCBk ZWFsIG9mIHByb2dyYW0sIGJvdGggZnJlZQ0KYW5kIHBheWVkLCBkbyB0aGlzLg0KDQoNCjIwMDgv My8zLCBHdWFubmEgTGkgZ25saSNkaWNwLmFjLmNuIDxvd25lci1jaGVtaXN0cnleLV5jY2wubmV0 PjoNCj4NCj4NCj4gU2VudCB0byBDQ0wgYnk6ICJHdWFubmEgTGkiIFtnbmxpJSVkaWNwLmFjLmNu XQ0KPiAgIERlYXIgYWxsLA0KPiAgICAgICAgICAgSSB1c2UgR2F1c3NpYW4gdG8gZG8gZnJlcXVl bmN5IGNhbGN1bGF0aW9uLCBhbmQgaSB3YW50IHRvIGZpbmQgYQ0KPiBwcm9ncmFtIHdoaWNoIGNh biBkbyB2aWJyYXRpb24gYW5hbHlzaXMsIGFueWJvZHkgd2hvIGtub3dzIHBsZWFzZSBoZWxwIG1l IQ0KPiBUaGFuayB5b3UgIQ0KPg0KPiAtLS0tLS0tLS0tLS0tLQ0KPiAyMDA4LTAzLTAzDQo+IEJl c3Qgd2lzaGVzDQo+DQo+IEd1YW5uYSBMaQ0KPiBFbWFpbDogZ25saSBhIGRpY3AuYWMuY24+DQo+ DQo+DQoNCk5vIHZpcnVzIGZvdW5kIGluIHRoaXMgaW5jb21pbmcgbWVzc2FnZS4NCkNoZWNrZWQg YnkgQVZHIEZyZWUgRWRpdGlvbi4gDQpWZXJzaW9uOiA3LjUuNTE2IC8gVmlydXMgRGF0YWJhc2U6 IDI2OS4yMS4yIC0gUmVsZWFzZSBEYXRlOiAyMDA4LTItMjkgMDowMA0K