From owner-chemistry@ccl.net Sat May 6 00:49:01 2017 From: "David Jay Anick david.anick]-[rcn.com" To: CCL Subject: CCL: How to do TDDFT? Message-Id: <-52781-170506004446-31464-Tb3yxJhXmiDvgMcwwE9yPw-,-server.ccl.net> X-Original-From: "David Jay Anick" Date: Sat, 6 May 2017 00:44:44 -0400 Sent to CCL by: "David Jay Anick" [david.anick:_:rcn.com] Hello CCL, Perhaps this is a basic question, perhaps not. I understand that TDDFT is a way to compute predicted UV/Vis spectra for a molecule. But I am not finding an algorithmic description of the method. What is the TDDFT procedure? Given a (singlet) molecule in an optimized geometry, is there a formula or algorithm that involves the energies of HOMO, LUMO, occupancy-exhanged configurations, etc, from which one can obtain the predicted UV/Vis peak position(s)? Thank you for any and all leads. Feel free to reply off-list and I will be happy to summarize responses if anyone asks. Best, David Anick david.anick###rcn.com From owner-chemistry@ccl.net Sat May 6 03:32:01 2017 From: "adon cumi adonmage**gmail.com" To: CCL Subject: CCL:G: How to do TDDFT? Message-Id: <-52782-170506032902-8437-9zjFkHWnHDCoGJUfCmOMpw/a\server.ccl.net> X-Original-From: adon cumi Content-Type: text/plain; charset=UTF-8 Date: Sat, 6 May 2017 09:28:55 +0200 MIME-Version: 1.0 Sent to CCL by: adon cumi [adonmage^^^gmail.com] HI! THERE IS A LOT OF SOFTWARE OUT THERE THAT ALLOW YOU TO DO TD-DFT: GAUSSIAN, MATERIAL STUDIO, SCHRODINGER AND SO ON. WITH GAUSSIAN (ONE OF THE MOST USE) YOU CHOOSE "TD-SCF" IN METHOD SECTION ALONG WITH YOUR FONCTIONNAL AND BASIS SET. SINGLET IS SET BY DEFAULT BUT YOU CAN CHANGE IT ALSO! YOU CAN ALSO find A VERY VERY GOOD TUTORIAL IN YOUTUBE By SEARCHING "GAUSSIAN UV/Vis" BEST REGARD, 2017-05-06 6:44 UTC+02:00, David Jay Anick david.anick]-[rcn.com : > > Sent to CCL by: "David Jay Anick" [david.anick:_:rcn.com] > Hello CCL, > > Perhaps this is a basic question, perhaps not. > > I understand that TDDFT is a way to compute predicted UV/Vis spectra for a > molecule. But I am not > finding an algorithmic description of the method. > > What is the TDDFT procedure? Given a (singlet) molecule in an optimized > geometry, is there a formula or > algorithm that involves the energies of HOMO, LUMO, occupancy-exhanged > configurations, etc, from > which one can obtain the predicted UV/Vis peak position(s)? > > Thank you for any and all leads. Feel free to reply off-list and I will be > happy to summarize responses if > anyone asks. > > Best, > David Anick > david.anick###rcn.com> > > From owner-chemistry@ccl.net Sat May 6 04:07:01 2017 From: "Ahmed S. Abo Dena ahmed_said5899[#]yahoo.com" To: CCL Subject: CCL:G: How to do TDDFT? Message-Id: <-52783-170506031931-7859-s4VanK6GbQQAs3dUB5tbsQ-#-server.ccl.net> X-Original-From: "Ahmed S. Abo Dena" Content-Type: multipart/alternative; boundary="----=_Part_4475691_304885430.1494055164475" Date: Sat, 6 May 2017 07:19:24 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Ahmed S. Abo Dena" [ahmed_said5899()yahoo.com] ------=_Part_4475691_304885430.1494055164475 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear David,As I have understood, you are seeking the algorithm and the step= s of a TDDFT calculation. Gaussian 09 software can do this for you. By runn= ing a geometry optimization job, you can obtain the energy of HOMO and LUMO= . A TD DFT output file gives you the absorption Maxima and the predicted el= ectronic transitions. You can also visualize the uv-vis spectrum using a vi= sualization software like gaussview. I hope this can help. Sent from Yahoo Mail on Android=20 =20 On Sat, May 6, 2017 at 8:16 AM, David Jay Anick david.anick]-[rcn.com wrote: =20 Sent to CCL by: "David Jay Anick" [david.anick:_:rcn.com] Hello CCL, Perhaps this is a basic question, perhaps not. I understand that TDDFT is a way to compute predicted UV/Vis spectra for a = molecule.=C2=A0 But I am not=20 finding an algorithmic description of the method.=20 What is the TDDFT procedure?=C2=A0 Given a (singlet) molecule in an optimiz= ed geometry, is there a formula or=20 algorithm that involves the energies of HOMO, LUMO, occupancy-exhanged conf= igurations, etc, from=20 which one can obtain the predicted UV/Vis peak position(s)? Thank you for any and all leads.=C2=A0 Feel free to reply off-list and I wi= ll be happy to summarize responses if=20 anyone asks. Best, David Anick david.anick###rcn.com -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_4475691_304885430.1494055164475 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear David,
As I have u= nderstood, you are seeking the algorithm and the steps of a TDDFT calculati= on. Gaussian 09 software can do this for you. By running a geometry optimiz= ation job, you can obtain the energy of HOMO and LUMO. A TD DFT output file= gives you the absorption Maxima and the predicted electronic transitions. = You can also visualize the uv-vis spectrum using a visualization software l= ike gaussview. I hope this can help.


On Sat, May = 6, 2017 at 8:16 AM, David Jay Anick david.anick]-[rcn.com
<own= er-chemistry-.-ccl.net> wrote:

Sent to CCL by: "David Jay Anick" [davi= d.anick:_:rcn.com]
Hello CCL,

Perhaps this is a basic question, perha= ps not.

I understand t= hat TDDFT is a way to compute predicted UV/Vis spectra for a molecule. = ; But I am not
finding an algorithmic descriptio= n of the method.

What= is the TDDFT procedure?  Given a (singlet) molecule in an optimized g= eometry, is there a formula or
algorithm that in= volves the energies of HOMO, LUMO, occupancy-exhanged configurations, etc, = > from
which one can obtain the predicted UV/Vis p= eak position(s)?

Thank= you for any and all leads.  Feel free to reply off-list and I will be= happy to summarize responses if
anyone asks.

Best,
David Anick
david.anick###rcn.com


<= br>
-=3D This is automatically added to each message = by the mailing script =3D-
To recover the email a= ddress of the author of the message, please change
------=_Part_4475691_304885430.1494055164475-- From owner-chemistry@ccl.net Sat May 6 07:29:01 2017 From: "uekstrom/a\gmail.com uekstrom/a\gmail.com" To: CCL Subject: CCL: How to do TDDFT? Message-Id: <-52784-170506072539-31450-d+ZdTwaTG3lMTXB8NZdTZg!=!server.ccl.net> X-Original-From: "uekstrom(0)gmail.com" Content-Type: text/plain; charset=UTF-8 Date: Sat, 6 May 2017 13:25:33 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom:_:gmail.com" [uekstrom:_:gmail.com] Hi David, if you want to understand how TD-DFT works (as opposed to running a calculation), read about TD-HF (time dependent Hartree--Fock) first. The theory is much simpler but the ideas are almost exactly the same (except perhaps for the interpretation of orbitals and their energies). Regards, Ulf 2017-05-06 6:44 GMT+02:00 David Jay Anick david.anick]-[rcn.com : > > Sent to CCL by: "David Jay Anick" [david.anick:_:rcn.com] > Hello CCL, > > Perhaps this is a basic question, perhaps not. > > I understand that TDDFT is a way to compute predicted UV/Vis spectra for a molecule. But I am not > finding an algorithmic description of the method. > > What is the TDDFT procedure? Given a (singlet) molecule in an optimized geometry, is there a formula or > algorithm that involves the energies of HOMO, LUMO, occupancy-exhanged configurations, etc, from > which one can obtain the predicted UV/Vis peak position(s)? > > Thank you for any and all leads. Feel free to reply off-list and I will be happy to summarize responses if > anyone asks. > > Best, > David Anick > david.anick###rcn.com> >