From owner-chemistry ":at:" ccl.net Wed Aug 17 08:44:00 2016 From: "Hillary Henthorn hillaryh[a]uoregon.edu" To: CCL Subject: CCL:G: triplet TDDFT calculation Message-Id: <-52344-160817033254-16950-9sDBf4KiJxejLsXjyV8+gA(~)server.ccl.net> X-Original-From: Hillary Henthorn Content-Type: multipart/alternative; boundary="Apple-Mail=_FD5142D9-A952-4E35-83FB-168CFF0FE147" Date: Wed, 17 Aug 2016 00:32:46 -0700 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: Hillary Henthorn [hillaryh * uoregon.edu] --Apple-Mail=_FD5142D9-A952-4E35-83FB-168CFF0FE147 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Michael, Could you please provide us with the text from your input file. It = isn=E2=80=99t possible to inform on this matter otherwise. Cheers, Hillary ------------------------------------------- Hillary Henthorn M. D. Pluth Research Group University of Oregon=20 Department of Chemistry & Biochemistry Office: 541.346.8711=20 Cell: 503.709.6925 ------------------------------------------- > On Aug 16, 2016, at 8:42 PM, Michael Morgan michaelmorgan937%gmail.com = wrote: >=20 > Dear All, > =20 > Standard TDDFT calculations calculate singlet->singlet excitations. In = Gaussian, I can see that for each excitation, =3D0.000. > =20 > While I calculate molecules like O2 which the ground state is triplet, = I need calculate triplet->triplet excitations by assigning TD=3Dtriplet = .=20 > In output, I found all kinds of values (from 2 to 4). I am = confused: for those are not close to 3, are they still spin-allowed = therefore=20 > experimentally observable? Should I include them if I want to predict = an absorption spectrum for the molecule? > =20 > Thank you very much! > =20 > Michael --Apple-Mail=_FD5142D9-A952-4E35-83FB-168CFF0FE147 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Michael,

Could you please provide us with the text from your input = file. It isn=E2=80=99t possible to inform on this matter = otherwise.

Cheers,

Hillary

-------------------------------------------
Hillary Henthorn

M. D. Pluth Research Group
University of = Oregon 
Department of Chemistry = & Biochemistry
Office: 541.346.8711 
Cell: 503.709.6925
-------------------------------------------


On Aug 16, 2016, at 8:42 PM, Michael Morgan = michaelmorgan937%gmail.com = <owner-chemistry^^^ccl.net> wrote:

Dear All,
 
Standard = TDDFT calculations calculate singlet->singlet excitations. In = Gaussian, I can see that for each excitation, <S**2>=3D0.000.
 
While I = calculate molecules like O2 which the ground state is triplet, I need = calculate triplet->triplet excitations by assigning TD=3Dtriplet = . 
In = output, I found all kinds of <S**2> values (from 2 to 4). I am = confused: for those are not close to 3, are they still spin-allowed = therefore 
experimentally observable? Should I include them if I want to = predict an absorption spectrum for the molecule?
 
Thank you = very much!
 
Michael

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