From owner-chemistry -8 at 8- ccl.net Fri Apr 13 16:50:00 2012 From: "Prof. Dr. N. Sekar nethi.sekar(-)gmail.com" To: CCL Subject: CCL: G09: TDDFT adiabatic excitation energy Message-Id: <-46693-120412231933-21320-tZy5oQnUiPuFIxSF0Biq8A=server.ccl.net> X-Original-From: "Prof. Dr. N. Sekar" Content-Type: multipart/alternative; boundary=14dae9340ef76db63004bd86f00e Date: Fri, 13 Apr 2012 08:49:23 +0530 MIME-Version: 1.0 Sent to CCL by: "Prof. Dr. N. Sekar" [nethi.sekar]=[gmail.com] --14dae9340ef76db63004bd86f00e Content-Type: text/plain; charset=ISO-8859-1 Dear John McKelvey, You will be able to see the vertical excitation energy, which is nothing but what you are looking for, from the output file of TDDFT On Fri, Apr 13, 2012 at 6:10 AM, John McKelvey jmmckel],[gmail.com < owner-chemistry|,|ccl.net> wrote: > > Sent to CCL by: John McKelvey [jmmckel],[gmail.com] > One might some papers on this by Stefan Grimme by Googling him and > looking at his pub list > > . > > John McKelvey > > On Thu, Apr 12, 2012 at 1:17 PM, Vera Cathrine > vera.cathrine]-[yahoo.com wrote: > > > > Sent to CCL by: "Vera Cathrine" [vera.cathrine+/-yahoo.com] > > Hello Everyone, > > > > I want to calculate the adiabatic energy difference between first > excited state and the ground state for my system. I would like to use > DFT/BLYP method and TDDFT/BLYP method respectively for optimization of my > geometries for these states. However, I am not sure how to calculate the > gap between these state from out file. What are the keywords which I have > to look for in the out files? > > I would thank you for your help in advance. > > Best regards, > > Vera> > > > > > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel a gmail.com> > > -- Thanks and regards Prof. Dr. N. Sekar CCol FSDC Co-ordinator, UGC-CAS and Professor in Tinctorial Chemistry Dyestuff Technology Department Institute of Chemical Technology (formerly UDCT) Matunga, Mumbai-400019 Mob +91-9867958452 n.sekar|,|ictmumbai.edu.in sekarnm|,|rediffmail.com drnsekar4562000|,|yahoo.co.in website: http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116 --14dae9340ef76db63004bd86f00e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear John McKelvey,
You will be able to see the vertical exc= itation energy, which is nothing but what you are looking for, from the out= put file of TDDFT

On Fri, Apr 13, 2= 012 at 6:10 AM, John McKelvey jmmckel],[gmail.= com <ow= ner-chemistry|,|ccl.net> wrote:

Sent to CCL by: John McKelvey [jmmckel],[gmail.com]
One might =A0some papers on this by Stefan Grimme by Googling him and
looking at his pub list

.

John McKelvey

On Thu, Apr 12, 2012 at 1:17 PM, Vera Cathrine
vera.cathrine]-[yahoo.com <owner-chemistry a ccl.ne= t> wrote:
>
> Sent to CCL by: "Vera =A0Cathrine" [vera.cathrine+/-yahoo.com]
> Hello Everyone,
>
> I want to calculate the adiabatic energy difference between first exci= ted state and the ground state for =A0my system. I would like to use DFT/BL= YP method and TDDFT/BLYP method respectively for optimization of my geometr= ies for these states. However, I am not sure how to calculate the gap betwe= en these state from out file. What are the keywords which I have to look fo= r in the out files?
> I would thank you for your help in advance.
> Best regards,
> Vera> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essage> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= e> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> = =A0 =A0 =A0ht= tp://www.ccl.net/spammers.txt>
>



--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel a gmail.com



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--
Thanks= and regards

Prof. Dr. N. Sekar=A0=A0 CCol FSDC
Co-ordinator, UGC= -CAS and Professor in Tinctorial Chemistry
Dyestuff Technology Departmen= t
Institute of Chemical Technology (formerly UDCT)
Matunga, Mumbai-400019<= br>
Mob +91-9867958452
n.sekar|,|ictmumbai.edu.in
sekarnm|,|rediffmail.com
drnsekar45= 62000|,|yahoo.co.in
=A0
website: http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno= =3D116

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