From owner-chemistry@ccl.net Sat Apr 20 09:01:01 2019 From: "Benoit Gearald ablux13,+,gmail.com" To: CCL Subject: CCL:G: Minimum energy crossing point MECP Message-Id: <-53694-190420090008-21717-gSEhQ70DW/K6Zx1kT8UIAQ*server.ccl.net> X-Original-From: "Benoit Gearald" Date: Sat, 20 Apr 2019 09:00:06 -0400 Sent to CCL by: "Benoit Gearald" [ablux13 _ gmail.com] Dear CCLers, Could you please inform me about the way to find the minimum energy crossing point (MECP) on conical intersect for Spin-forbidden reactions (radicals) using Gaussian 09? I would like to find it for passage from the triplet to the singlet intermediate. Regards, Benoit From owner-chemistry@ccl.net Sat Apr 20 12:25:01 2019 From: "Marcel Swart marcel.swart _ gmail.com" To: CCL Subject: CCL:G: Minimum energy crossing point MECP Message-Id: <-53695-190420113902-7385-v9I6bgRfr7iYfu5aibps6w||server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-98BC098D-9629-4470-97C3-569864DD5C32 Date: Sat, 20 Apr 2019 17:38:53 +0200 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart]_[gmail.com] --Apple-Mail-98BC098D-9629-4470-97C3-569864DD5C32 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable See Jeremy Harvey=E2=80=99s website. He has the program available on it for d= oing just that. Marcel Swart FRSC FYAE, Prof. Dr. ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart[*]gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf > On 20 Apr 2019, at 15:00, Benoit Gearald ablux13,+,gmail.com wrote: >=20 >=20 > Sent to CCL by: "Benoit Gearald" [ablux13 _ gmail.com] > Dear CCLers, >=20 > Could you please inform me about the way to find the minimum energy=20 > crossing point (MECP) on conical intersect for Spin-forbidden reactions=20= > (radicals) using Gaussian 09? >=20 > I would like to find it for passage from the triplet to the singlet=20 > intermediate. >=20 > Regards, >=20 > Benoit >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= ->=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20>=20>=20 >=20 --Apple-Mail-98BC098D-9629-4470-97C3-569864DD5C32 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable See Jeremy Harvey=E2=80=99s website. He has= the program available on it for doing just that.


<= b class=3D"">Marcel Swart FRSC FYAE, Prof. Dr.
ICREA Research Professor at University of Girona<= /font>
Director of Institut de Qu=C3=ADmi= ca Computacional i Cat=C3=A0lisi

Univ. Girona, C= ampus Montilivi (Ci=C3=A8ncies)
c/ M= aria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69
1= 7003 Girona, Spain

www.marcelswart.eu
marcel.swart[*]g= mail.com

vCard
= addressbook://www.marcelswart.eu/MSwart.vcf
<= div class=3D"" style=3D"font-family: Arial; font-size: 12px; -webkit-text-si= ze-adjust: auto; font-variant-ligatures: normal; font-variant-position: norm= al; font-variant-numeric: normal; font-variant-alternates: normal; font-vari= ant-east-asian: normal; word-wrap: break-word; -webkit-nbsp-mode: space; lin= e-break: after-white-space;"><= br class=3D"">

On 20 Apr 2019, a= t 15:00, Benoit Gearald ablux13,+,gmail.com= <owner-chemistry[*]ccl.net&= gt; wrote:


Sent to CCL by: "Benoit  Gearald" [ablux13 _ gmail.com]
Dear CCLers,

Could you please inform me about the way to find the minim= um energy
crossing point (MECP) on conical intersect for Sp= in-forbidden reactions
(radicals) using Gaussian 09?=

I would like to find it for passage from the trip= let to the singlet
intermediate.
Regards,

Benoit



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= --Apple-Mail-98BC098D-9629-4470-97C3-569864DD5C32-- From owner-chemistry@ccl.net Sat Apr 20 16:17:00 2019 From: "Eric V. Patterson eric.patterson===stonybrook.edu" To: CCL Subject: CCL:G: Minimum energy crossing point MECP Message-Id: <-53696-190420161553-13643-gMbwaR/kkwxAvQSw39PSgw . server.ccl.net> X-Original-From: "Eric V. Patterson" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sat, 20 Apr 2019 16:15:45 -0400 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.8\)) Sent to CCL by: "Eric V. Patterson" [eric.patterson=stonybrook.edu] I do not believe Gaussian can do this automatically. IIRC, the conical intersection / avoided crossing capability in Gaussian requires both states to have the same spin. You could search manually by performing a series of constrained optimizations along the reaction pathway with both spin states. Alternatively, you could use GAMESS. The MEX feature in GAMESS will do exactly what you want. I have used it with some success. Cheers, Eric > On Apr 20, 2019, at 9:00 AM, Benoit Gearald ablux13,+,gmail.com wrote: > > > Sent to CCL by: "Benoit Gearald" [ablux13 _ gmail.com] > Dear CCLers, > > Could you please inform me about the way to find the minimum energy > crossing point (MECP) on conical intersect for Spin-forbidden reactions > (radicals) using Gaussian 09? > > I would like to find it for passage from the triplet to the singlet > intermediate. > > Regards, > > Benoit> >