From owner-chemistry@ccl.net Fri Sep 20 01:03:00 2013 From: "Salma bibi salmachemist88:-:gmail.com" To: CCL Subject: CCL: dear CCLers. Message-Id: <-49186-130920005954-13883-IODrV15LJNXEhZ9yv+qDFQ]~[server.ccl.net> X-Original-From: Salma bibi Content-Type: multipart/alternative; boundary=001a11c3375802018a04e6c98a7f Date: Fri, 20 Sep 2013 09:59:45 +0500 MIME-Version: 1.0 Sent to CCL by: Salma bibi [salmachemist88]=[gmail.com] --001a11c3375802018a04e6c98a7f Content-Type: text/plain; charset=ISO-8859-1 i am a new student of computational chemistry.I experiences a lot of problems as i have no proper supervision.now a days i make practice on HOMO-LUMO, band gap, IP and EA of small molecules.I got the problem in determining the HOMO-LUMO of excited molecules.When i create 1 charge on molecule, it will give open shell calculations presenting both alpha and beta molecular orbitals.in this case what will be the HOMU-LUMO.it will be > from alpha orbitals or beta. --001a11c3375802018a04e6c98a7f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
i am a new student of computational chemistry.I experience= s a lot of problems as i have no proper supervision.now a days i make pract= ice on HOMO-LUMO, band gap, IP and EA of small molecules.I got the problem = in determining the HOMO-LUMO of excited molecules.When i create 1 charge on= molecule, it will give open shell calculations presenting both alpha and b= eta molecular orbitals.in<= /a> this case what will be the HOMU-LUMO.it will be from alpha orbitals or = beta.
--001a11c3375802018a04e6c98a7f-- From owner-chemistry@ccl.net Fri Sep 20 05:20:00 2013 From: "Mikael Johansson mikael.johansson+*+iki.fi" To: CCL Subject: CCL: Benchmarking the G09 calculations Message-Id: <-49187-130920044549-16361-9Sgg2X4IGwvJqWm9f7XmDA\a/server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 20 Sep 2013 11:45:31 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson:_:iki.fi] Hello Ambrish, You wouldn't necessarily ask a great computational chemist to perform a ten-step organic synthesis; [s]he might be good at wet chemistry as well, but you don't know that. So instead of benchmarking your method against a property you're not actually interested in, you should benchmark for the right property. So choose molecules similar to your own that have available data for IP, EA, etc., and see how the method performs for those. Probably there is plenty of literature on what methods are appropriate for your systems already as well. Nothing wrong with proving the reliability of your method for other properties as well, of course. Cheers, Mikael J. http://www.iki.fi/~mpjohans/ On Wed, 18 Sep 2013, Ambrish K Srivastava ambrishphysics- -gmail.com wrote: > I want to calculate some electronic parameters viz. IP , EA etc of > inorganic molecular species for which corresponding experimental data > are unavailable. Of course, I have experimental FTIR and Raman spectra > of my species. To benchmark my calculations of electronic parameters, > would it be good idea to match calculated IR and Raman spectra with > corresponding experimental ones? Can the method giving better agreement > between calculated and experimental wavenumbers be treated as more > reliable for the calculation of electronic parameters? > > Any suggestions will be highly appreciated.. > > thanking you all in advance! > > Ambrish K. Srivastava > CSIR JRF > Department of Physics > University of Lucknow From owner-chemistry@ccl.net Fri Sep 20 17:15:00 2013 From: "Dr. Vitaly Chaban vvchaban|*|gmail.com" To: CCL Subject: CCL:G: BOMD trajectory Message-Id: <-49188-130920171354-926-PhtplYAgqcYB2ACRGxhR+w * server.ccl.net> X-Original-From: "Dr. Vitaly Chaban" Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 20 Sep 2013 23:13:06 +0200 MIME-Version: 1.0 Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban{:}gmail.com] Which software can play a long BOMD trajectory of Gaussian 09? wit The file is just 5000 time-steps, below 200MB. Gaussview freezes with this size. Any ideas how to make the job? Export movie to PDB, etc? Dr. Vitaly V. Chaban From owner-chemistry@ccl.net Fri Sep 20 22:58:00 2013 From: "Hao-Bo Guo guohaobo_+_gmail.com" To: CCL Subject: CCL:G: BOMD trajectory Message-Id: <-49189-130920225644-31901-f6k7x300kWBL/VGOOAIVdg]_[server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=047d7b10cebf80d37804e6dbef55 Date: Fri, 20 Sep 2013 22:56:37 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo:gmail.com] --047d7b10cebf80d37804e6dbef55 Content-Type: text/plain; charset=ISO-8859-1 You can write a shell script to get the coordinates (should be better in xyz format). Similar to get the coordinates from a multi-step optimization job. On Fri, Sep 20, 2013 at 5:13 PM, Dr. Vitaly Chaban vvchaban|*|gmail.com < owner-chemistry ~~ ccl.net> wrote: > > Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban{:}gmail.com] > Which software can play a long BOMD trajectory of Gaussian 09? wit > > The file is just 5000 time-steps, below 200MB. Gaussview freezes with this > size. > > Any ideas how to make the job? Export movie to PDB, etc? > > > Dr. Vitaly V. Chaban> > > --047d7b10cebf80d37804e6dbef55 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
You can write a shell script to get the coordinates (shoul= d be better in xyz format). Similar to get the coordinates from a multi-ste= p optimization job.


On Fri, Sep 20, 2013 at 5:13 PM, Dr. Vitaly Chaban vvchaban|*|gmail.com <owner-chemistry ~~ ccl.net> wrote:

Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban{:}gmail.com]
Which software can play a long BOMD trajectory of Gaussian 09? wit

The file is just 5000 time-steps, below 200MB. Gaussview freezes with this = size.

Any ideas how to make the job? Export movie to PDB, etc?


Dr. Vitaly V. Chaban



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