From owner-chemistry@ccl.net Tue Apr 26 08:53:01 2011 From: "Rishi rish.iisc*_*gmail.com" To: CCL Subject: CCL:G: [CCL] Nature of the lowest triplet state Message-Id: <-44464-110426021757-32064-3u75LiEG5MHT0i7ESU46DA%%server.ccl.net> X-Original-From: Rishi Content-Type: multipart/alternative; boundary=bcaec520eb1f5978fd04a1cc48b3 Date: Tue, 26 Apr 2011 11:47:46 +0530 MIME-Version: 1.0 Sent to CCL by: Rishi [rish.iisc|gmail.com] --bcaec520eb1f5978fd04a1cc48b3 Content-Type: text/plain; charset=ISO-8859-1 Dear all, I am an experimentalist by training and novice to the quantum chemical calculation. However, in order to corroborate the experimental findings, I would like to predict the nature(pi-pi* or n-pi*) of the lowest triplet state(T1) in wide varieties of solvents using Gaussian 09. I will be grateful for any kind of suggetions on this. Thanks in advance...... regards Rishi --bcaec520eb1f5978fd04a1cc48b3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear all,
=A0
I am an experimentalist by training and novice to the quantum chemical= calculation. However, in=A0 order to corroborate the experimental findings= , I would like to predict the nature(pi-pi* or n-pi*)=A0of the lowest tripl= et state(T1) in=A0wide varieties of solvents using Gaussian 09.
=A0
I will be grateful for any kind of suggetions on this.
=A0
Thanks in advance......
=A0
regards
Rishi=A0
--bcaec520eb1f5978fd04a1cc48b3-- From owner-chemistry@ccl.net Tue Apr 26 14:52:00 2011 From: "Deepak Ojha alwaysinthemind%a%gmail.com" To: CCL Subject: CCL:G: a question about gaussian! Message-Id: <-44465-110426144753-15064-POE+HMywT4oVjPdm1VBwFw**server.ccl.net> X-Original-From: Deepak Ojha Content-Type: multipart/alternative; boundary=00163683303a56ad4104a1d6c2eb Date: Wed, 27 Apr 2011 00:17:42 +0530 MIME-Version: 1.0 Sent to CCL by: Deepak Ojha [alwaysinthemind^-^gmail.com] --00163683303a56ad4104a1d6c2eb Content-Type: text/plain; charset=ISO-8859-1 instead of doing optimization of your compound, use keyword sp to do single point calculation.This will not change the actual structure, Hope this works! On Thu, Apr 21, 2011 at 10:48 PM, Jason Swails swails#qtp.ufl.edu < owner-chemistry^ccl.net> wrote: > > > On Thu, Apr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com < > owner-chemistry*_*ccl.net> wrote: > >> >> Sent to CCL by: "Laleh Rezaei" [lalerezaei,gmail.com] >> To whom it may concern, >> >> I am a graduate student of Organic chemistry. I need to work with Gauusian >> software as part of my project, but I am beginner in this area. I faced a >> problem and I would be grateful if you could help me. >> >> I have a series of stereoisomers of one compound. I need to calculate >> their energy to see how stable they relative to each other. I draw the >> structures in chemdraw and I want to calculate the energy of them. I am not >> sure if there is any way that I be able to open chemdraw file in gaussian or >> not? >> >> One of my friend suggested hyperchem for this reason. But when I have >> coppied my structure in to hyperchem and did optimization, the final >> structure was not what I put in. And it is important in my case, because I >> am doing conformational analysis and I want to calculate the field effect >> energy for each conformer. >> > > It sounds like you don't want to do an optimization here. There should be > an option in Hyperchem to just do a single point calculation, so just choose > that one. Hyperchem is likely much easier to use than Gaussian if you don't > have Gaussview. > > HTH, > Jason > > >> >> Now, my question is how I can make an input data for gaussian and do the >> calculation without changing structure of the molecule? >> >> I really appreciate your time and reply in advance. >> >> Sincerely, >> Laleh Rezaei>> E-mail to subscribers: CHEMISTRY*_*ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST*_*ccl.net or use>> >> >> > > > -- > Jason M. Swails > Quantum Theory Project, > University of Florida > Ph.D. Graduate Student > 352-392-4032 > -- DeepaK Ojha School Of Chemistry "Selfishness is not living as one wishes to live, it is asking others to live as one wishes to live" --00163683303a56ad4104a1d6c2eb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0=A0=A0=A0=A0=A0=A0 instead of doing optimization of your compound, use k= eyword sp to do single point calculation.This will not change
=A0=A0=A0= =A0=A0=A0=A0 the actual structure,
=A0=A0=A0=A0=A0=A0

=A0=A0=A0= =A0=A0=A0=A0 Hope this works!

On Thu, Apr 21, 2011 at 10:48 PM, Jason Swails swails#qtp.ufl.edu <owner-chemistry^ccl.net> wrote:


On Thu, Apr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com <= ;owner-chemi= stry*_*ccl.net> wrote:

Sent to CCL by: "Laleh =A0Rezaei" [lalerezaei,gmail.com]
To whom it may concern,

I am a graduate student of Organic chemistry. I need to work with Gauusian = software as part of my project, but I am beginner in this area. I faced a p= roblem and I would be grateful if you could help me.

I have a series of stereoisomers of one compound. I need to calculate their= energy to see how stable they relative to each other. I draw the structure= s in chemdraw and I want to calculate the energy of them. I am not sure if = there is any way that I be able to open chemdraw file in gaussian or not?
One of my friend suggested hyperchem for this reason. But when I have coppi= ed my structure in to hyperchem and did optimization, the final structure w= as not what I put in. And it is important in my case, because I am doing co= nformational analysis and I want to calculate the field effect energy for e= ach conformer.

It sounds like you don't want to do an opti= mization here.=A0 There should be an option in Hyperchem to just do a singl= e point calculation, so just choose that one.=A0 Hyperchem is likely much e= asier to use than Gaussian if you don't have Gaussview.

HTH,
Jason
=A0

Now, my question is how I can make an input data for gaussian and do the ca= lculation without changing structure of the molecule?

I really appreciate your time and reply in advance.

Sincerely,
Laleh Rezaei



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= --
Jason M. Swails
Quantum Theory Project,
University of Florida<= br>Ph.D. Graduate Student
352-392-4032



--
DeepaK Ojha
S= chool Of Chemistry

"Selfishness is not living as one wishes to = live, it is asking others to live as one wishes to live"
--00163683303a56ad4104a1d6c2eb--