From owner-chemistry@ccl.net Sun Jul 11 23:23:01 2010 From: "Alavi, Saman Saman.Alavi**nrc-cnrc.gc.ca" To: CCL Subject: CCL:G: TDDFT Message-Id: <-42269-100711232208-25628-gTmQsJXCbcQapX/NrBNBgg===server.ccl.net> X-Original-From: "Alavi, Saman" Content-Language: en-CA Content-Type: multipart/alternative; boundary="_000_001A8CD833A9894A8AED786976F900240238C8F399NRCCENMB1nrcc_" Date: Sun, 11 Jul 2010 23:22:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Alavi, Saman" [Saman.Alavi{}nrc-cnrc.gc.ca] --_000_001A8CD833A9894A8AED786976F900240238C8F399NRCCENMB1nrcc_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi Parastoo, Briefly, as part of the input file for TDDFT runs in Gaussian one specifies= the number of excited transitions to be calculated td(nstates=3Dn). The TD= DFT output gives the n vertical electronic excitation energies (in eV and n= m) for the molecules in the system. The singlet or triplet nature of the tr= ansitions are determined as are the f factors which show whether the transi= tions are allowed or forbidden. The occupied and virtual electronic levels = contributing to each transition are also given. From these you can determin= e the nature of the transition, for example whether the transition is pi-->= pi, n--> pi, etc. When submitting a TDDFT calculation it helps to get Gaussian to output the = wavefunction information. This can be done with the gfinput IOP(6/7=3D3) st= atements. In this case, the wavefunctions can be visualized with a program = like Molden and this helps understanding the nature of the transitions. Hope this helps, Saman Alavi ________________________________________ > From: owner-chemistry+saman.alavi=3D=3Dnrc.ca=-=ccl.net [owner-chemistry+sama= n.alavi=3D=3Dnrc.ca=-=ccl.net] On Behalf Of parastoo khademi parastoo.khademi= ^^^gmail.com [owner-chemistry=-=ccl.net] Sent: July-09-10 9:06 AM To: Alavi, Saman Subject: CCL:G: TDDFT Sent to CCL by: "parastoo khademi" [parastoo.khademi(-)gmail.com] Hello I am a beginner. I want to know about the TDDFT outputs of Gaussian 03. What the outputs mean? Please help me. Thanks. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_001A8CD833A9894A8AED786976F900240238C8F399NRCCENMB1nrcc_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi Parastoo,

Briefly, as part of the input file for TDDFT runs in Gaussian one spec= ifies the number of excited transitions to be calculated td(nstat= es=3Dn). The TDDFT output gives the n vertical electronic excitation energies (in eV and nm) for the m= olecules in the system. The singlet or triplet nature of the transitio= ns are determined as are the f factors which show whether the transitions are allowed or f= orbidden. The occupied and virtual electronic levels contributing to e= ach transition are also given. From these you can determine the nature of t= he transition, for example whether the transition is pi-->pi, n--> pi, etc.

 

When submitting a TDDFT calculation it helps to get Gaussian to out= put the wavefunction information. This can be done with the gfinput IOP(6/7= =3D3) statements. In this case, the wavefunctions can be visualiz= ed with a program like Molden and this helps understanding the nature of the transitions. 

 

Hope this helps,

Saman Alavi


________________________________________
> From: owner-chemistry+saman.alavi=3D=3Dnrc.ca=-=ccl.net [owner-chemistry&= #43;saman.alavi=3D=3Dnrc.ca=-=ccl.net] On Behalf Of parastoo khademi parastoo= .khademi^^^gmail.com [owner-chemistry=-=ccl.net]
Sent: July-09-10 9:06 AM
To: Alavi, Saman
Subject: CCL:G: TDDFT

Sent to CCL by: "parastoo  khademi" [parastoo.khademi(-)gmai= l.com]
Hello
I am a beginner.
I want to know about the TDDFT outputs of Gaussian 03.
What the outputs mean?
Please help me.
Thanks.



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