From owner-chemistry #at# ccl.net Wed Aug 17 16:06:00 2016 From: "Michael Morgan michaelmorgan937[-]gmail.com" To: CCL Subject: CCL:G: triplet TDDFT calculation Message-Id: <-52348-160817120703-15083-8p3/62L4ZFLtKBdTWfs0pA()server.ccl.net> X-Original-From: "Michael Morgan" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0090_01D1F877.5C418710" Date: Wed, 17 Aug 2016 11:06:09 -0500 MIME-Version: 1.0 Sent to CCL by: "Michael Morgan" [michaelmorgan937]-[gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0090_01D1F877.5C418710 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Hillary, =20 Sure.=20 =20 Nothing special in the input. Actually I just want to take a peek to get = some rough idea what experimental spectrum the shape might be. I hope=20 calculations can predict at least the correct shape. =20 Here is the input: =20 # PBE1PBE td=3D(Triplets,nstates=3D100)/aug-cc-pvtz=20 =20 Title =20 0 3 S 0.000000 0.000000 0.963914 S 0.000000 0.000000 -0.963914 =20 Thank you very much! =20 Michael =20 =20 > From: owner-chemistry+michaelmorgan937=3D=3Dgmail.com_+_ccl.net = [mailto:owner-chemistry+michaelmorgan937=3D=3Dgmail.com_+_ccl.net] On = Behalf Of Hillary Henthorn hillaryh[a]uoregon.edu Sent: Wednesday, August 17, 2016 2:33 AM To: Morgan, Michael Subject: CCL:G: triplet TDDFT calculation =20 Michael, =20 Could you please provide us with the text from your input file. It = isn=E2=80=99t possible to inform on this matter otherwise. =20 Cheers, =20 Hillary =20 ------------------------------------------- Hillary Henthorn M. D. Pluth Research Group University of Oregon=20 Department of Chemistry & Biochemistry Office: 541.346.8711=20 Cell: 503.709.6925 ------------------------------------------- =20 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 =20 ------=_NextPart_000_0090_01D1F877.5C418710 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Dear Hillary,

 

Sure.

 

Nothing special in the input. Actually I just want to take a peek to = get some rough idea what experimental spectrum the shape might be. I = hope
calculations can predict at least the correct = shape.

 

Here is the input:

 

# PBE1PBE td=3D(Triplets,nstates=3D100)/aug-cc-pvtz =

 

Title

 

0 3

S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 = 0.000000=C2=A0=C2=A0=C2=A0 0.000000=C2=A0=C2=A0=C2=A0 = 0.963914

S=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 = 0.000000=C2=A0=C2=A0=C2=A0 0.000000=C2=A0=C2=A0 = -0.963914

 

Thank you very much!

 

Michael

 

 

From:<= /b> = owner-chemistry+michaelmorgan937=3D=3Dgmail.com_+_ccl.net = [mailto:owner-chemistry+michaelmorgan937=3D=3Dgmail.com_+_ccl.net] On = Behalf Of Hillary Henthorn hillaryh[a]uoregon.edu
Sent: = Wednesday, August 17, 2016 2:33 AM
To: Morgan, Michael = <michaelmorgan937_+_gmail.com>
Subject: CCL:G: = triplet TDDFT calculation

 

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<= /o:p>

 

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