From owner-chemistry@ccl.net Mon Jul 11 10:14:01 2016 From: "Wendy Warr wendy..warr.com" To: CCL Subject: CCL: Free report on ChemAxon User Group Meeting Message-Id: <-52286-160711101223-28753-Td697rzBLoPFb8NWq8Kibg(!)server.ccl.net> X-Original-From: "Wendy Warr" Date: Mon, 11 Jul 2016 10:12:21 -0400 Sent to CCL by: "Wendy Warr" [wendy^warr.com] My report on the recent ChemAxon Users Group meeting is now on open access at https://www.chemaxon.com/library/chemaxon-european-annual-meeting-ugm-budapest-may-24-26-2016/ Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy++warr.com http://orcid.org/0000-0002-7064-4739 http://www.warr.com Skype: wendyannewarr Twitter: ++WendyAnneWarr From owner-chemistry@ccl.net Mon Jul 11 11:41:01 2016 From: "Shahnawaz Rather shahcmt2009[]gmail.com" To: CCL Subject: CCL: GAUSSIAN: Displacement of normal modes in the electronic excited state Message-Id: <-52287-160711114021-11669-/NTzgeubZ5JsztOmp5JSUA^_^server.ccl.net> X-Original-From: "Shahnawaz Rather" Date: Mon, 11 Jul 2016 11:40:20 -0400 Sent to CCL by: "Shahnawaz Rather" [shahcmt2009() gmail.com] Hi Everyone, I am interested in finding the displacement of all the IR active modes in the electronic excited state. For that I started with ground state optimization and frequency calculations followed by excited state optimization of the desired electronic state and the frequency calculation of the excited state. I am not sure how to proceed ahead in order to find the displacement of the IR modes in the excited state? I can probably perform a Franck-Condon analysis and read information from check point files to calculate the absorption spectrum and the corresponding Franck-Condon factors for the 1-0 and 0-0 transition of a particular normal mode, whose ratio will give me the displacement through Huang-Rhys factor and then repeat this for every other mode. But at the same time, I believe that the Franck-Condon analysis calculates Franck-Condon factors from the displacement of the normal modes in the excited state itself, so why not to locate those displacement values directly. My question is, if whatever I wrote above is true, where can I exactly find these displacement values for the normal modes in the excited state??? Your immediate response will be highly appreciated. Thanks Shahnawaz From owner-chemistry@ccl.net Mon Jul 11 12:16:01 2016 From: "Shahnawaz Rather shahcmt2009()gmail.com" To: CCL Subject: CCL: GAUSSIAN: Displacement of normal modes in the electronic excited state Message-Id: <-52288-160711114900-16250-FghTnz87uRThZEpb/aHNEA|*|server.ccl.net> X-Original-From: "Shahnawaz Rather" Date: Mon, 11 Jul 2016 11:48:59 -0400 Sent to CCL by: "Shahnawaz Rather" [shahcmt2009(-)gmail.com] Hi Everyone, I am interested in finding the displacement of all the IR active modes in the excited state. For that I started with ground state optimization and frequency calculations followed by excited state optimization of the desired electronic state and the frequency calculation of the excited state. I am not sure how to proceed ahead in order to find the displacement of the IR modes in the excited state? I can probably perform a Franck-Condon analysis and read information from check point files to calculate the absorption spectrum and the corresponding Franck-Condon factors for the 1-0 and 0-0 transition of a particular normal mode, whose ratio will give me the displacement through Huang-Rhys factor and then repeat this for every other mode. But at the same time, I believe that the Franck-Condon analysis calculates Franck-Condon factors from the displacement of the normal modes in the excited state itself, so why not to locate those displacement values directly. My question is, if whatever I wrote above is true, where can I exactly find these displacement values for the normal modes in the excited state??? Your immediate response will be highly appreciated. Thanks Shahnawaz Rather shahcmt2009 . gmail.com Princeton University, USA From owner-chemistry@ccl.net Mon Jul 11 14:36:01 2016 From: "rayen mahi mahi.rayen|a|gmail.com" To: CCL Subject: CCL: the charge density calculation Message-Id: <-52289-160711143435-23633-pbovUwqJu4KbA7UVOTGyWg*|*server.ccl.net> X-Original-From: rayen mahi Content-Type: multipart/alternative; boundary=001a11394dbe3022d705376067ea Date: Mon, 11 Jul 2016 19:34:30 +0100 MIME-Version: 1.0 Sent to CCL by: rayen mahi [mahi.rayen%gmail.com] --001a11394dbe3022d705376067ea Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello everyone, I need the command for the input file to calculate the charge density [=CF= =81 (r)] and the Laplacian of the charge density [=E2=88=872=CF=81 (r)] for intermo= lecular H-bonds. I appreciate your help. --001a11394dbe3022d705376067ea Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hello everyone,

=

I <= span style=3D"background-image:initial;background-repeat:initial">=C2=A0nee= d the command for the=C2=A0input file to calculate the charge density [=CF=81 (r)] and the Laplacian of the ch= arge density [= =E2=88=87= 2=CF=81 (r)] for =C2=A0intermol= ecular H-bonds.

=


I appreciate your help.



--001a11394dbe3022d705376067ea-- From owner-chemistry@ccl.net Mon Jul 11 20:31:00 2016 From: "Tian Lu sobereva|sina.com" To: CCL Subject: CCL:G: the charge density calculation Message-Id: <-52290-160711202552-3876-nlT9w/0pg3mfbwKLk+5/jA%a%server.ccl.net> X-Original-From: "Tian Lu" Date: Mon, 11 Jul 2016 20:25:51 -0400 Sent to CCL by: "Tian Lu" [sobereva{=}sina.com] Hi, Simply use Gaussian to perform a single point calculation for the complex to obtain corresponding .fch or .wfn/.wfx file (B3LYP/6-311G** level is adequate for this purpose), then use Multiwfn program to carry out AIM analysis. An example is given in Section 4.2.1 of Multiwfn manual. PS: The steps to yield .fch/.wfn/.wfx can be found in the beginning of Chapter 4 of Multiwfn manual. Multiwfn can also perform analysis for wavefunction generated by other quantum chemistry package such as GAMESS-US, molpro, ORCA... -------------------------------- Best wishes, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China Beijing Quanton Technology Co. Ltd. ----- Original Message ----- > From: "rayen mahi mahi.rayen|a|gmail.com" To: "Lu, Tian " Subject: CCL: the charge density calculation Date: 2016-07-12 03:26 Hello everyone, I need the command for the input file to calculate the charge density [ (r)] and the Laplacian of the charge density [2 (r)] for intermolecular H-bonds. I appreciate your help. From owner-chemistry@ccl.net Mon Jul 11 21:06:01 2016 From: "David Shobe avidshobe===yahoo.com" To: CCL Subject: CCL: cyclooctane Cartesians Message-Id: <-52291-160711205456-11936-bC93tMjzFu/L3kiT0DKIDg a server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="----=_Part_2226843_829356116.1468284859246" Date: Tue, 12 Jul 2016 00:54:19 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Shobe [avidshobe .. yahoo.com] ------=_Part_2226843_829356116.1468284859246 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear CCL-ers, Does anyone have (or know where I can get) the optimized geometry for cyclo= octane in its lowest-energy conformation? =C2=A0Preferably in Cartesian coo= rdinates. =C2=A0(I'm not having good luck in getting the correct geometry f= rom input files that I make). =C2=A0I need the hydrogen atoms' coordinates = as well as the carbon atoms' coordinates. [I did find the following paper online, but it's $40.00 and I don't know wh= ether it has what I'm looking for or not.]Olga V. Dorofeeva, Vladimir S. Ma= stryukov, Norman L. Allinger, Arne AlmenningenJ. Phys. Chem., 1985, 89 (2),= pp 252=E2=80=93257 Regards,--David Shobe ------=_Part_2226843_829356116.1468284859246 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dea= r CCL-ers,

Does anyone have (or know where I = can get) the optimized geometry for cyclooctane in its lowest-energy confor= mation?  Preferably in Cartesian coordinates.  (I'm not having go= od luck in getting the correct geometry from input files that I make). &nbs= p;I need the hydrogen atoms' coordinates as well as the carbon atoms' coord= inates.

[I did find the following= paper online, but it's $40.00 and I don't know whether it has what I'm loo= king for or not.]
Olga V.= Dorofeeva, Vladimir S. Mastryukov, Norman L. Allinger, Arne Almenningen
J. Phys. Chem.,= 1985, 89 (2), pp 252=E2=80=93257

Regards,
--David Shobe

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