From owner-chemistry@ccl.net Fri Oct 27 03:42:00 2017 From: "S.Chandra Shekar chandrashekar++iisertvm.ac.in" To: CCL Subject: CCL:G: EPR studies using G09 Message-Id: <-53052-171027034110-12736-1kb78hJyQ03p794gTtDz+A-$-server.ccl.net> X-Original-From: "S.Chandra Shekar" Content-Type: multipart/alternative; boundary="089e082802c0191003055c8269d4" Date: Fri, 27 Oct 2017 09:41:01 +0200 MIME-Version: 1.0 Sent to CCL by: "S.Chandra Shekar" [chandrashekar]![iisertvm.ac.in] --089e082802c0191003055c8269d4 Content-Type: text/plain; charset="UTF-8" Hi Venkat, You can use ORCA and Easy Spin to get the EPR spectrum. The parameters obtained from the ORCA software can be used as an input for the Easy Spin software which further can plot a EPR spectrum. See the following link for more details: http://easyspin.org/easyspin/documentation/orca.html Regards, Chandra On Thu, Oct 26, 2017 at 9:23 AM, venkata Surya Kumar Choutipalli chvsk07 .. gmail.com wrote: > > Sent to CCL by: "venkata Surya Kumar Choutipalli" [chvsk07(-)gmail.com] > Could anypone help me in getting EPR spectrum from G09 calculations. > Gaussian manual is not clear regarding this. Please provide me with input > for gaussian and how to interpret the reults....thank you. > > Venkata Surya Kumar Ch > chvsk07]_[gmail.com> > > --089e082802c0191003055c8269d4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Venkat,

You can use ORCA and Easy Sp= in to get the EPR spectrum. The parameters obtained from the ORCA software = can be used as an input for the Easy Spin software which further can plot a= EPR spectrum.

See the following link for more det= ails:=C2=A0http://easyspin.org/easyspin/documentation/orca.html

Regards,
Chandra

On Thu, Oct 26, 2017 at 9:2= 3 AM, venkata Surya Kumar Choutipalli chvsk07 .. gmail.com <owner-chemistry(!)ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">
Sent to CCL by: "venkata Surya Kumar Choutipalli" [chvsk07(-)gmail.com= ]
Could anypone help me in getting EPR spectrum from G09 calculations.
Gaussian manual is not clear regarding this. Please provide me with input for gaussian and how to interpret the reults....thank you.

Venkata Surya Kumar Ch
chvsk07]_[gmail.com



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