Re: CCL: Diffuse functions

The ToxP= redict tutorial includes demonstration of the following functionalities:

Defining the structure

- Querying by chemical name or other identifiers

- Structure search - exact, substructure, similarity

- Uploading own set of structures and assigning access rights

- Using previously uploaded sets of structures=A0

Running predictions=A0

- Individually for a compound

- Batch mode

Exploring toxicity data

- Existing toxicity data (multiple endpoints) for a given compoun= d.

- Browsing toxicity datasets.

- Reports=A0

Following the demonstration, every participant may use the system= to perform the same activities.=A0

Exercise outline and example files will be provided.=A0

Requirements:=A0

Web browser (Firefox, Internet Explorer, Chrome, Safari) with jav= ascript enabled=A0

Java enabled (in order to use structure diagram editor)

Preferred, but optional : a user account on opentox.org site=A0

Participation in these online events involves no registration fee.
For more information, as well as to register, visit http://www.opentox.org/mee= t/opentoxonline.

Best regards,
Roman Affentranger

--
Dr. Roman Affentranger
R&D Activity Coordinator
Dougla= s Connect
Baermeggenweg 14
4314 Zeiningen
Switzerland
--bcaec53f97853dd0ad04a0dc0381-- From owner-chemistry@ccl.net Thu Apr 14 09:52:00 2011 From: "Gkourmpis, Thomas Thomas.Gkourmpis^^^borealisgroup.com" To: CCL Subject: CCL:G: Time consuming frequency calculations problem Message-Id: <-44372-110414021005-8362-sX6VHTxy7t0ZLLIfO2qvyg],[server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 14 Apr 2011 08:09:51 +0200 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis . borealisgroup.com] Eliz Hi Generally speaking frequency calculations can be very time consuming depending on the number of molecules in the system, the potential energy surface around the minima and of course the level of theory and basis set you are using. Your system is quite big and if you're using MP-type methods with expanded basis sets waiting for a few days is perfectly natural (especially in less powerful computers). Once I had to wait for a week! As a rule of thumb as long as the program is working and doesn't produce any error or serious warning messages leave it alone. I hope this is helpful Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com(!)ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com(!)ccl.net] On Behalf Of Eliz Lam elizabeth.shlam~!~gmail.com Sent: Thursday, April 14, 2011 7:19 AM To: Gkourmpis, Thomas Subject: CCL:G: Time consuming frequency calculations problem Sent to CCL by: "Eliz Lam" [elizabeth.shlam%a%gmail.com] Hi all, I've been trying with the frequency calculations with gaussian03 for a molecule with 207 atoms to verify whether the geometry obtained from optimisation is a minimum. However, it seems that the frequency calculations have not been completed even after three days. I wonder is there something wrong, since I haven't done a frequency calculations which requires so much time? Thanks! Elizhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Email and any files transmitted with it are confidential and intended solely for the use of the individual or the entity to whom it is addressed. If you have received this Email by error, please notify the sender and delete the material from any storage device. Borealis extends no warranties and makes no representations as to the accuracy or completeness of the information provided. It is the customer's responsibility to inspect and test our products and technical advice in order to satisfy itself as to the suitability of the products and technical advice for the customer's particular purpose. From owner-chemistry@ccl.net Thu Apr 14 10:27:00 2011 From: "P.D.Jarowski{:}surrey.ac.uk" To: CCL Subject: CCL: Diffuse functions Message-Id: <-44373-110414045252-19216-dUrFERp/aEfNhmUYT4fk1g/a\server.ccl.net> X-Original-From: Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_7573C7C772F1CB48A79EA49CDD41DD3DF39C2AB555EXMB01CMSsurr_" Date: Thu, 14 Apr 2011 09:52:43 +0100 MIME-Version: 1.0 Sent to CCL by: [P.D.Jarowski]_[surrey.ac.uk] --_000_7573C7C772F1CB48A79EA49CDD41DD3DF39C2AB555EXMB01CMSsurr_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBhbGwsDQoNCkkgYW0gZmFjaW5nIGEgcHJvYmxlbSBpbiB0aGUgbW9sZWN1bGFyIG9yYml0 YWwgcmVwcmVzZW50YXRpb24gb2Ygc29tZSBkaXBvbGFyIGNocm9tb3Bob3JlcyB1c2luZyB0d28g ZGlmZmVyZW50IG1ldGhvZHMuIEluIHRoZSBmaXJzdCBjYXNlIHdlIGhhdmUgYSBiM2x5cCAvNi0z MWcoZCkgaG9tbyBhbmQgbHVtbyBsZXZlbCB3aGVyZSB0aGVyZSBpcyBhbG1vc3QgZXF1YWwgZGVu c2l0eSBvbiBib3RoIHRoZSBkb25vciBhbmQgYWNjZXB0b3IgcG9ydGlvbiBvZiB0aGUgbW9sZWN1 bGUuIEluIG90aGVyIHdvcmRzLCB0aGUgZWlnZW5zdGF0ZXMgYXJlIHZlcnkgZGVsb2NhbGl6ZWQu IFdoZW4gdXNpbmcgYSBmaW5pdGUgZmllbGQgbWV0aG9kIHdpdGggYSA2LTMxKytnIGJhc2lzIHRo ZSBob21vIGhhcyBtb3N0IG9mIHRoZSBkZW5zaXR5IG9uIHRoZSBkb25vciBhbmQgaW4gdGhlIGx1 bW8gaXRzIG1vc3RseSBvbiB0aGUgYWNjZXB0b3IsIHRoZSBlaWdlbnN0YXRlcyBhcmUgbW9yZSBs b2NhbGl6ZWQuDQoNCkhlcmUgaXMgbXkgcXVlc3Rpb246IGNvdWxkIHRoZSBpbXBsZW1lbnRhdGlv biBvZiB0aGUgZGlmZnVzZSBmdW5jdGlvbnMgY2F1c2UgdGhpcyBkaWZmZXJlbmNlPw0KDQpXb3Vs ZCBhIGZpbml0ZSBmaWVsZCBtZXRob2QgbGVhZCB0byBncmVhdGVyIGxvY2FsaXphdGlvbiBvZiB0 aGVzZSBlaWdlbnN0YXRlcz8NCg0KVGhlIGludGVycHJldGF0aW9uIG9mIG91ciBleHBlcmltZW50 YWwgZGF0YSB3aWxsIGRlcGVuZCBoZWF2aWx5IG9uIHRoZSBvdmVybGFwIG9mIHRoZSBlaWdlbnN0 YXRlcy4NCg0KVGhhbmtzIGluIGFkdmFuY2UuDQoNCioqKlNlbnQgdmlhIFJvYWRTeW5jwq4gZm9y IEFuZHJvaWTihKINCg== --_000_7573C7C772F1CB48A79EA49CDD41DD3DF39C2AB555EXMB01CMSsurr_ Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: base64 PHNwYW4gc3R5bGU9ImZvbnQtc2l6ZToxMS4wcHQ7IGZvbnQtZmFtaWx5OiZxdW90O0NhbGlicmkm cXVvdDssJnF1b3Q7c2Fucy1zZXJpZiZxdW90OyI+RGVhciBhbGwsPGJyPjxicj5JIGFtIGZhY2lu ZyBhIHByb2JsZW0gaW4gdGhlIG1vbGVjdWxhciBvcmJpdGFsIHJlcHJlc2VudGF0aW9uIG9mIHNv bWUgZGlwb2xhciBjaHJvbW9waG9yZXMgdXNpbmcgdHdvIGRpZmZlcmVudCBtZXRob2RzLiBJbiB0 aGUgZmlyc3QgY2FzZSB3ZSBoYXZlIGEgYjNseXAgLzYtMzFnKGQpIGhvbW8gYW5kIGx1bW8gbGV2 ZWwgd2hlcmUgdGhlcmUgaXMgYWxtb3N0IGVxdWFsIGRlbnNpdHkgb24gYm90aCB0aGUgZG9ub3Ig YW5kIGFjY2VwdG9yIHBvcnRpb24gb2YgdGhlIG1vbGVjdWxlLiBJbiBvdGhlciB3b3JkcywgdGhl IGVpZ2Vuc3RhdGVzIGFyZSB2ZXJ5IGRlbG9jYWxpemVkLiBXaGVuIHVzaW5nIGEgZmluaXRlIGZp ZWxkIG1ldGhvZCB3aXRoIGEgNi0zMSsrZyBiYXNpcyB0aGUgaG9tbyBoYXMgbW9zdCBvZiB0aGUg ZGVuc2l0eSBvbiB0aGUgZG9ub3IgYW5kIGluIHRoZSBsdW1vIGl0cyBtb3N0bHkgb24gdGhlIGFj Y2VwdG9yLCB0aGUgZWlnZW5zdGF0ZXMgYXJlIG1vcmUgbG9jYWxpemVkLiA8YnI+PGJyPkhlcmUg aXMgbXkgcXVlc3Rpb246IGNvdWxkIHRoZSBpbXBsZW1lbnRhdGlvbiBvZiB0aGUgZGlmZnVzZSBm dW5jdGlvbnMgY2F1c2UgdGhpcyBkaWZmZXJlbmNlPzxicj48YnI+V291bGQgYSBmaW5pdGUgZmll bGQgbWV0aG9kIGxlYWQgdG8gZ3JlYXRlciBsb2NhbGl6YXRpb24gb2YgdGhlc2UgZWlnZW5zdGF0 ZXM/PGJyPjxicj5UaGUgaW50ZXJwcmV0YXRpb24gb2Ygb3VyIGV4cGVyaW1lbnRhbCBkYXRhIHdp bGwgZGVwZW5kIGhlYXZpbHkgb24gdGhlIG92ZXJsYXAgb2YgdGhlIGVpZ2Vuc3RhdGVzLjxicj48 YnI+VGhhbmtzIGluIGFkdmFuY2UuPGJyPjxicj4qKipTZW50IHZpYSBSb2FkU3luY8KuIGZvciBB bmRyb2lk4oSiPC9zcGFuPg0K --_000_7573C7C772F1CB48A79EA49CDD41DD3DF39C2AB555EXMB01CMSsurr_-- From owner-chemistry@ccl.net Thu Apr 14 11:02:00 2011 From: "Dillen, Jan jlmd(0)sun.ac.za JLMD(0)sun.ac.za" To: CCL Subject: CCL:G: Time consuming frequency calculations problem Message-Id: <-44374-110414031655-30796-syM2I3ZlDGcdGmdqzELiPQ() server.ccl.net> X-Original-From: "Dillen, Jan " Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 14 Apr 2011 09:16:29 +0200 MIME-Version: 1.0 Sent to CCL by: "Dillen, Jan [jlmd(_)sun.ac.za]" Eliz That depends on the level of theory that you are using, e.g. MP3 or QCISD require numerical derivatives, and also on the size of the basis set. 200+ atoms is demanding. To test if the rest of the input is OK, I would first run a HF/3-21G or something similar. Jan -----Original Message----- > From: owner-chemistry+jlmd==sun.ac.za]~[ccl.net [mailto:owner-chemistry+jlmd==sun.ac.za]~[ccl.net] On Behalf Of Eliz Lam elizabeth.shlam~!~gmail.com Sent: 14 April 2011 07:19 To: Dillen, Jan Subject: CCL:G: Time consuming frequency calculations problem Sent to CCL by: "Eliz Lam" [elizabeth.shlam%a%gmail.com] Hi all, I've been trying with the frequency calculations with gaussian03 for a molecule with 207 atoms to verify whether the geometry obtained from optimisation is a minimum. However, it seems that the frequency calculations have not been completed even after three days. I wonder is there something wrong, since I haven't done a frequency calculations which requires so much time? Thanks! Elizhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Apr 14 11:37:00 2011 From: "Abrash, Sam sabrash(0)richmond.edu" To: CCL Subject: CCL: Diffuse functions Message-Id: <-44375-110414113133-28194-Rb45Aoz+evXrKcr/2+DBLA^server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_DB1DF332AFC21544BA642BA6B7D4654D2E23AA3D8BUREXCHANGESCC_" Date: Thu, 14 Apr 2011 11:31:24 -0400 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash : richmond.edu] --_000_DB1DF332AFC21544BA642BA6B7D4654D2E23AA3D8BUREXCHANGESCC_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 V2hhdCBtZXRob2QgZGlkIHlvdSB1c2UgdG8gZGV0ZXJtaW5lIHRoZSBMVU1PPyAgSWYgeW91IG9u bHkgdXNlZCBhIGdyb3VuZCBzdGF0ZSBtZXRob2QgdG8gZGVzY3JpYmUgdGhlIHZpcnR1YWwgb3Ji aXRhbHMgKHRoZSBsb3dlc3QgZW5lcmd5IG9mIHdoaWNoIGlzIHRoZSBMVU1PKSwgdGhlbiB0aGUg 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dHMgbW9zdGx5IG9uIHRoZSBhY2NlcHRvciwgdGhlIGVpZ2Vuc3RhdGVzIGFyZSBtb3JlIGxvY2Fs aXplZC4gPGJyPjxicj5IZXJlIGlzIG15IHF1ZXN0aW9uOiBjb3VsZCB0aGUgaW1wbGVtZW50YXRp b24gb2YgdGhlIGRpZmZ1c2UgZnVuY3Rpb25zIGNhdXNlIHRoaXMgZGlmZmVyZW5jZT88YnI+PGJy PldvdWxkIGEgZmluaXRlIGZpZWxkIG1ldGhvZCBsZWFkIHRvIGdyZWF0ZXIgbG9jYWxpemF0aW9u IG9mIHRoZXNlIGVpZ2Vuc3RhdGVzPzxicj48YnI+VGhlIGludGVycHJldGF0aW9uIG9mIG91ciBl eHBlcmltZW50YWwgZGF0YSB3aWxsIGRlcGVuZCBoZWF2aWx5IG9uIHRoZSBvdmVybGFwIG9mIHRo ZSBlaWdlbnN0YXRlcy48YnI+PGJyPlRoYW5rcyBpbiBhZHZhbmNlLjxicj48YnI+KioqU2VudCB2 aWEgUm9hZFN5bmPCriBmb3IgQW5kcm9pZOKEojwvc3Bhbj4gPG86cD48L286cD48L3A+PC9kaXY+ PC9ib2R5PjwvaHRtbD4= --_000_DB1DF332AFC21544BA642BA6B7D4654D2E23AA3D8BUREXCHANGESCC_-- From owner-chemistry@ccl.net Thu Apr 14 12:32:01 2011 From: "P.D.Jarowski.\a/.surrey.ac.uk" To: CCL Subject: CCL: Diffuse functions Message-Id: <-44376-110414123007-13116-I0wan5JuQk9EydnR84yNPA\a/server.ccl.net> X-Original-From: Content-Language: en Content-Type: multipart/alternative; boundary="_000_C9CCDF8E1551pj0013surreyacuk_" Date: Thu, 14 Apr 2011 17:29:52 +0100 MIME-Version: 1.0 Sent to CCL by: [P.D.Jarowski]^[surrey.ac.uk] --_000_C9CCDF8E1551pj0013surreyacuk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, thanks. Yes I tried that and the orbitals on the donor side got a littl= e bigger. I guess I was looking for a general conclusion about diffuse func= tions. In my experience, the general conclusions and shape of orbitals is r= ather basis set independent and I was hoping for someone to confirm that fo= r me. Do you know if this is indeed true? Hard to find such things in the literature. If anyone has a reference that = would be great. Best Regards, Peter On 4/14/11 3:31 PM, "Abrash, Sam sabrash(0)richmond.edu" wrote: What method did you use to determine the LUMO? If you only used a ground s= tate method to describe the virtual orbitals (the lowest energy of which is= the LUMO), then the LUMO description is almost certainly incorrect. Try u= sing TDDFT rather than a ground state method. In addition to determine whether the difference in your results is due to t= he finite field method or the basis set, rerun your DFT results using the d= iffuse basis set and compare the results. Good luck! Sam Samuel A. Abrash Department of Chemistry University of Richmond Richmond, VA 23173 Phone: 804-289-8248 Fax: 804-287-1897 E-mail: sabrash^-^richmond.edu Web-page: http://www.richmond.edu/~sabrash "In 1893 Charles Hinton left Japan to become a mathematics instructor at Pr= inceton University, where he invented a baseball-pitching machine that used= gunpowder to propel the balls, like a cannon. After several accidents, th= e device was abandoned and Hinton lost his job ..." Terry Pratchett, Ian St= eward and Jack Cohen, The Science of Diskworld III > From: owner-chemistry+sabrash=3D=3Drichmond.edu^-^ccl.net [mailto:owner-chemi= stry+sabrash=3D=3Drichmond.edu^-^ccl.net] On Behalf Of P.D.Jarowski{:}surrey.= ac.uk Sent: Thursday, April 14, 2011 4:53 AM To: Abrash, Sam Subject: CCL: Diffuse functions Dear all, I am facing a problem in the molecular orbital representation of some dipol= ar chromophores using two different methods. In the first case we have a b3= lyp /6-31g(d) homo and lumo level where there is almost equal density on bo= th the donor and acceptor portion of the molecule. In other words, the eige= nstates are very delocalized. When using a finite field method with a 6-31+= +g basis the homo has most of the density on the donor and in the lumo its = mostly on the acceptor, the eigenstates are more localized. Here is my question: could the implementation of the diffuse functions caus= e this difference? Would a finite field method lead to greater localization of these eigenstat= es? The interpretation of our experimental data will depend heavily on the over= lap of the eigenstates. Thanks in advance. ***Sent via RoadSync=AE for Android(tm) --_000_C9CCDF8E1551pj0013surreyacuk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Re: CCL: Diffuse functions Hi, thanks. Yes I tried that and the orbitals on the donor side got a= little bigger. I guess I was looking for a general conclusion about diffus= e functions. In my experience, the general conclusions and shape of orbital= s is rather basis set independent and I was hoping for someone to confirm t= hat for me. Do you know if this is indeed true?

Hard to find such things in the literature. If anyone has a reference that = would be great.

Best Regards,

Peter

On 4/14/11 3:31 PM, "Abrash, Sam sabrash(0)richmond.edu" <owner-chemistry^-^ccl.net> wrote:

What method did you use to determine t= he LUMO?=A0 If you only used a ground state method to describe the virtual = orbitals (the lowest energy of which is the LUMO), then the LUMO descriptio= n is almost certainly incorrect.=A0 Try using TDDFT rather than a ground st= ate method.

In addition to determine whether the difference in your results is due to t= he finite field method or the basis set, rerun your DFT results using the d= iffuse basis set and compare the results.

Good luck!

Sam

Samuel A. Abrash
Department of Chemistry
University of Richmond
Richmond, VA 23173
Phone:=A0 804-289-8248
Fax:=A0 804-287-1897
E-mail:=A0 sabrash^-^richmond.edu <mailto:sabrash^-^richmond.edu> <= BR> Web-page:=A0 http://www.richmo= nd.edu/~sabrash <h= ttp://oncampus.richmond.edu/~sabrash>
"In 1893 Charles Hinton left Japan to become a mat= hematics instructor at Princeton University, where he invented a baseball-p= itching machine that used gunpowder to propel the balls, like a cannon. &nb= sp;After several accidents, the device was abandoned and Hinton lost his jo= b ..." Terry Pratchett, Ian Steward and Jack Cohen, The Science of Dis= kworld III

From: owner-chemistry+sabrash=3D=3Drichmond.e= du^-^ccl.net [mailto:owner-chemistry+sabrash=3D=3Drichmond.edu^-^ccl.net] = On Behalf Of P.D.Jarowski{:}surrey.ac.uk
Sent: Thursday, April 14, 2011 4:53 AM
To: Abrash, Sam
Subject: CCL: Diffuse functions

Dear all,

I am facing a problem in the molecular orbital representation of some dipol= ar chromophores using two different methods. In the first case we have a b3= lyp /6-31g(d) homo and lumo level where there is almost equal density on bo= th the donor and acceptor portion of the molecule. In other words, the eige= nstates are very delocalized. When using a finite field method with a 6-31+= +g basis the homo has most of the density on the donor and in the lumo its = mostly on the acceptor, the eigenstates are more localized.

Here is my question: could the implementation of the diffuse functions caus= e this difference?

Would a finite field method lead to greater localization of these eigenstat= es?

The interpretation of our experimental data will depend heavily on the over= lap of the eigenstates.

Thanks in advance.

***Sent via RoadSync® for Android™

--_000_C9CCDF8E1551pj0013surreyacuk_-- From owner-chemistry@ccl.net Thu Apr 14 17:59:00 2011 From: "=?GB2312?B?0vO9oQ==?= janeyin600(a)gmail.com" To: CCL Subject: CCL:G: ADMP trajectories in Gaussian Message-Id: <-44377-110414175719-1679-U/Mob69gdrvbolzzLoZ3vQ(0)server.ccl.net> X-Original-From: =?GB2312?B?0vO9oQ==?= Content-Type: multipart/alternative; boundary=20cf301d4242efc5b304a0e801ac Date: Thu, 14 Apr 2011 16:57:12 -0500 MIME-Version: 1.0 Sent to CCL by: =?GB2312?B?0vO9oQ==?= [janeyin600,,gmail.com] --20cf301d4242efc5b304a0e801ac Content-Type: text/plain; charset=ISO-8859-1 Hello there, I wonder if anyone has done the *ADMP* trajectories in Gaussian before? I'd like to know if I can calculate multiple trajectories in the same log file and show them at the same time in Gaussview. Another questions is: If I start from the same transition state and run for several times, would they be different due to some random factor?? Thank you very much!!! Jane --20cf301d4242efc5b304a0e801ac Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hello there,

=A0

I wonder if anyone has done the ADMP trajectories in = Gaussian before? I'd like to know if I can calculate multiple trajector= ies in the same log file and=A0show them at the same time in Gaussview.

=A0

Another questions is: If I start from the same transition state and=A0= run=A0for several times, would they be different due to some random factor?= ?

=A0

Thank you very much!!!

=A0

Jane

--20cf301d4242efc5b304a0e801ac-- From owner-chemistry@ccl.net Thu Apr 14 21:24:00 2011 From: "Cory Pye cpye%x%ap.smu.ca" To: CCL Subject: CCL:G: Polarized IR spectra Question Message-Id: <-44378-110414125439-1608-tU4U4YUR734TGvaTKHH6Ng-*-server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 14 Apr 2011 13:54:24 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye|*|ap.smu.ca] On Wed, 13 Apr 2011, Timothy Coleman tctcole6[A]gmail.com wrote: > > Sent to CCL by: "Timothy Coleman" [tctcole6() gmail.com] > Dear CCL Subscribers, > > I would like to kindly ask you about simulating polarized IR spectra. Could anybody tell me how to use the informations delivered by Gaussian frequency outputs in order to predict the spectra in that form? Please forgive me this very naive question, but I am new in this matter and I wonder how to use the depolarization ratios. I suppose that it is trivial. I would really appreciate your help! > Dear Tim, I am not aware of polarized IR spectra. I think you mean polarized Raman spectrum. Basically the total Raman spectra (which should have the same frequencies as an IR spectrum but different intensity patterns) can be regarded as the sum of two contributions, the polarized and depolarized contributions, measured experimentally, which can be separated into the isotropic and anisotropic contributions. The newer versions of Gaussian reports depolarization rations for both laser sources and older sources, in the lines Depolar (P) and Depolar (U). Depolarized modes have a depolarization ratio of 3/4 with a laser source and 6/7 with the older mercury arc lamp sources. The total intensity would be the Raman activity (Raman activ). If R is the Raman activity and p is the depolarization ratio, then the isotropic spectra can be constructed as Iiso = R*(1-4/3*p) and the anisotropic spectra as Ianiso = R*(4/3)*p . I think any good phys chem or molecular spec text should have the formulas in them. ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye^_^crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans)