Hello,

You can study Natural Bond Orbital Anal= ysis and Natural Resonance Theory with pop=3D(nbo,full) command.

Gerritt P. Bean,J.= Org. Chem. 1998, 63, 2497-2506

Best regards

Bahareh

From:<= /span> Soumen Ghosh soumenrkmrc08 * gmail.com <owner-chemistry,ccl.net>
To: "Honarparvar, Honarparvar " <bahareh_ho= narparvar,yahoo.com>
Sent: Monday, June 18, 2012 4:54 AM
Subject: CCL:G: Gaussian calculation procedure.

=0A
Sent to CCL by: "Soumen Ghosh" [soumenrkmrc08,+,g= mail.com]
How to calculate delocalization energy using gaussian09?
&n= bsp; = = ;
= ; &nb= sp; Soumen Ghosh
= ; &nb= sp; soumenrkmrc08::gmail.com
= = ; IIT Bomba= y,Powai
&= nbsp; = Mumbai-400076

-=3D This is automatically added to e= ach message by the mailing script =3D-
To recover the email address of t= he author of the message, please change
the strange characters on the to= p line to the , sign. You can also
look up the X-Original-From: line in = the mail header.

E-mail to subscribers: CHEMISTRY,ccl.net or use:=

E-mail to administrators: CHEMISTRY-REQUEST,ccl.net= or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_= message
http://w= ww.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time= at: http://www.ccl.net
Conferences: ht= tp://server.ccl.net/chemistry/announcements/conferences/

Search Mess= ages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mai= l bounces from CCL with 5.7.1 error, check:
http://= www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl= /instructions/

---979624102-863330118-1340046528=:70572-- From owner-chemistry@ccl.net Tue Jun 19 10:20:01 2012 From: "errol lewars elewars[a]trentu.ca" To: CCL Subject: CCL:G: Gaussian calculation procedure. Message-Id: <-47105-120618170417-1010-fXocy3MU7TAJ4JU0SmIM6Q]_[server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 18 Jun 2012 17:04:15 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars[a]trentu.ca] 2012 June 18 This is a very general question, and in less than several pages all one can do is give a hint: use a good isodesmic equation (several pages again) to calculate the energy change on opening the ring. For benzene + 3 ethene to 3 1,3-butadiene, products - reactants gives (B3LYP/6-31G*) 93 kJ mol-1. Benzene + 2 ethene to 1,3,5-hexatriene + 1,3-butadiene gives 89 kJ mol-1. If the molecule is strained, like cyclobutadiene, you have a problem: the strain energy must be disentangled from the (anti)aromaticity. Not easy. Some introductory books on computational chemistry explain isodesmic reactions, some touch on aromaticity. You could search the literature with keywords like benzene, aromaticity, isodesmic. E. Lewars == Soumen Ghosh soumenrkmrc08 * gmail.com wrote: > Sent to CCL by: "Soumen Ghosh" [soumenrkmrc08,+,gmail.com] > How to calculate delocalization energy using gaussian09? > > Soumen Ghosh > soumenrkmrc08::gmail.com > IIT Bombay,Powai > Mumbai-400076> > > From owner-chemistry@ccl.net Tue Jun 19 11:28:00 2012 From: "Ram Shankar S ramchemistry2011===gmail.com" To: CCL Subject: CCL:G: how to calculate quantum yield by computational methods Message-Id: <-47106-120618151523-24508-LKS4kLc43BJ4hAWsHrF4Qg*|*server.ccl.net> X-Original-From: "Ram Shankar S" Date: Mon, 18 Jun 2012 15:15:03 -0400 Sent to CCL by: "Ram Shankar S" [ramchemistry2011]^[gmail.com] Dear All, I am doing TDDFT calculation of curtain dyes using Gaussian09 software. I would like to know how to calculate quantum yield. Please help me. Thanks in advance With Regards RAAM From owner-chemistry@ccl.net Tue Jun 19 13:44:00 2012 From: "Hao-Bo Guo guohaobo!^!gmail.com" To: CCL Subject: CCL:G: how to calculate quantum yield by computational methods Message-Id: <-47107-120619123638-29379-HQIjm3o2MBQCySLsBh1tdA . server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=20cf3079bdda90d6bf04c2d5e267 Date: Tue, 19 Jun 2012 12:36:31 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo^^gmail.com] --20cf3079bdda90d6bf04c2d5e267 Content-Type: text/plain; charset=ISO-8859-1 TDDFT cannot evaluate the quantum yield, which is a macromolecular characteristics and dependent on the sensitivity of the molecules to light in particular conditions including solvent, concentration, pH, temperature, etc. On Mon, Jun 18, 2012 at 3:15 PM, Ram Shankar S ramchemistry2011===gmail.com wrote: > > Sent to CCL by: "Ram Shankar S" [ramchemistry2011]^[gmail.com] > Dear All, > I am doing TDDFT calculation of curtain dyes using Gaussian09 > software. I would like to know how to calculate quantum yield. Please help > me. > > Thanks in advance > > With Regards > RAAM> > > --20cf3079bdda90d6bf04c2d5e267 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable TDDFT cannot evaluate the quantum yield, which is a macromolecular characte= ristics and dependent on the sensitivity of the molecules to light in parti= cular conditions including solvent, concentration, pH, temperature, etc.

On Mon, Jun 18, 2012 at 3:15 PM, Ram Shankar= S ramchemistry2011=3D=3D=3Dgmail.com <owner-chemistry##ccl.net> wrote:

Sent to CCL by: "Ram Shankar S" [ramchemistry2011]^[gmail.com]
Dear All,
=A0 =A0 =A0 =A0I am doing TDDFT calculation of curtain dyes using Gaussian= 09 software. I would like to know how to calculate quantum yield. Please he= lp me.

Thanks in advance

With Regards
RAAM

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY##ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST##ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--20cf3079bdda90d6bf04c2d5e267-- From owner-chemistry@ccl.net Tue Jun 19 15:05:00 2012 From: "Jason D Acchioli jdacchio . gmail.com" To: CCL Subject: CCL:G: Vibrational convergence criteria in Gaussian Message-Id: <-47108-120619123643-29475-jlxpyt9Y/CgpJL3xeq66Pw::server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary="Apple-Mail=_5F550EBD-4BAE-4A04-B089-8EDEAD87D32F" Date: Tue, 19 Jun 2012 11:36:36 -0500 Mime-Version: 1.0 (Apple Message framework v1257) Sent to CCL by: "Jason D'Acchioli" [jdacchio]|[gmail.com] --Apple-Mail=_5F550EBD-4BAE-4A04-B089-8EDEAD87D32F Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi CCLers, I have a question regarding the convergence criteria Gaussian = (using version G09 rev. C01) uses in optimizations and frequencies. In = particular, one of my students has optimized and freq-ed a = [(eta5-cyclopentadienyl)Ru(CO)3]+ complex. The following force and = displacement data were presented.=20 =46rom Optimization Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000248 0.001200 YES =46rom Frequency Calculation Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.069317 0.001800 NO RMS Displacement 0.014493 0.001200 NO The structure appears "good" from an optimization standpoint, = and the frequencies finished and indicate a stationary point on the PES, = but I'm concerned about not meeting 2 of the 4 convergence criteria. I'm = a bit surprised to see the displacement information in the frequency = convergence criteria. Is this a weighted number across all the = displacements of normal modes in the frequency calculation itself? = Should I be concerned?=20 Thanks for your help, Jason ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --Apple-Mail=_5F550EBD-4BAE-4A04-B089-8EDEAD87D32F Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi = CCLers,

I have a question regarding the = convergence criteria Gaussian (using version G09 rev. C01) uses in = optimizations and frequencies. In particular, one of my students has = optimized and freq-ed a [(eta5-cyclopentadienyl)Ru(CO)3]+ complex. The = following force and displacement data were = presented.

=46rom = Optimization

Item = Value Threshold = Converged?

Maximum Force = 0.000022 0.000450 = YES

RMS Force = 0.000007 0.000300 = YES

Maximum Displacement 0.001408 = 0.001800 YES

RMS = Displacement 0.000248 0.001200 = YES

=46rom Frequency Calculation

= Item Value = Threshold Converged?

Maximum Force = 0.000022 0.000450 = YES

RMS Force = 0.000007 0.000300 = YES

Maximum Displacement 0.069317 = 0.001800 NO

RMS = Displacement 0.014493 0.001200 = NO

The structure appears "good" from = an optimization standpoint, and the frequencies finished and indicate a = stationary point on the PES, but I'm concerned about not meeting 2 of = the 4 convergence criteria. I'm a bit surprised to see the displacement = information in the frequency convergence criteria. Is this a weighted = number across all the displacements of normal modes in the frequency = calculation itself? Should I be = concerned?

Thanks for your = help,

Jason

*******************************************
Jason = D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI = 54481
http://chemdac.uwsp.edu

= --Apple-Mail=_5F550EBD-4BAE-4A04-B089-8EDEAD87D32F--