From owner-chemistry@ccl.net Fri Nov 12 00:12:00 2010 From: "baljinder baljinder7- -gmail.com" To: CCL Subject: CCL:G: HOMA analysis Message-Id: <-43149-101111221009-29427-U3MnvKgIE5kfDo/sgxV0zQ-x-server.ccl.net> X-Original-From: baljinder Content-Type: multipart/alternative; boundary=000e0ce048e029715f0494d26dcc Date: Fri, 12 Nov 2010 08:40:02 +0530 MIME-Version: 1.0 Sent to CCL by: baljinder [baljinder7|gmail.com] --000e0ce048e029715f0494d26dcc Content-Type: text/plain; charset=ISO-8859-1 Thank You Eduard for suggestion and informative link On Thu, Nov 11, 2010 at 8:35 PM, Eduard Matito ematito!=!gmail.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: Eduard Matito [ematito%a%gmail.com] > I'm afraid HOMA it's not implemented in Gaussian, but its calculation can > be done > on the back of an envelope, you only need distances and few constants. > This topic was already discussed in CCL. See e.g.: > > http://www.ccl.net/cgi-bin/ccl/message-new?2009+05+11+010 > > Eduard > > > On Nov 11, 2010, at 5:15 AM, baljinder grewal baljinder7]^[gmail.comwrote: > > >> Sent to CCL by: "baljinder grewal" [baljinder7%a%gmail.com] >> Dear all, >> I need to quantify the extent of -electron delocalization of series of >> compound.In literature it is reported to be done by HOMA (harmonic >> oscillator measure of aromaticity) analysis using gaussian software , but >> method to do same is not reported .Kindly suggest any keyword or specific >> tutorial i have to refer . >> >> Thanks in advance> >> >> > -- > Eduard Matito > Postdoctoral researcher > Institute of Physics > University of Szczecin > Wielkopolska 15 > 70451 Szczecin (Poland) > Phone: +48914441436 > http://ematito.webs.comhttp://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --000e0ce048e029715f0494d26dcc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thank You Eduard for suggestion and informative link
On Thu, Nov 11, 2010 at 8:35 PM, Eduard Matito= ematito!=3D!gmail.com &= lt;owner-chemistry**ccl.net&g= t; wrote:

Sent to CCL by: Eduard Matito [ematito%a%gmail.com]
I'm afraid HOMA it's not implemented in Gaussian, but its calculati= on can be done
on the back of an envelope, you only need distances and few constants.
This topic was already discussed in CCL. See e.g.:

http://www.ccl.net/cgi-bin/ccl/message-new?2009+05+11+010<= br>
Eduard


On Nov 11, 2010, at 5:15 AM, baljinder grewal baljinder7]^[gmail.com wrote:


Sent to CCL by: "baljinder =A0grewal" [baljinder7%a%gmail.com]
Dear all,
I need to quantify the extent of -electron delocalization of series of comp= ound.In =A0literature it is reported to be done by HOMA (harmonic oscillato= r measure of aromaticity) analysis using gaussian software , but method to = do same is not reported .Kindly suggest any keyword or specific tutorial i = have to refer .

Thanks in advance



-=3D This is automatically added to each message by the mailing script =3D-=
http://server.ccl.net/chemistry/announcements/= conferences/>


--
Eduard Matito
Postdoctoral researcher
Institute of Physics
University of Szczecin
Wielkopolska 15
70451 Szczecin (Poland)
Phone: +48914441436
http://ematito.webs.c= om




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