From owner-chemistry@ccl.net Mon Oct 2 06:49:00 2017 From: "Karthick N.K nkkarthick1021-*-gmail.com" To: CCL Subject: CCL:G: CLARIFICATION- INPUT METHODS IN GAUSSIAN 09 Message-Id: <-53023-171002064757-16238-MxPgslL55nxNj307eILgMg||server.ccl.net> X-Original-From: "Karthick N.K" Date: Mon, 2 Oct 2017 06:47:56 -0400 Sent to CCL by: "Karthick N.K" [nkkarthick1021],[gmail.com] Hai, I am using Gaussian 09 Rev. D.01 for my theoretical work. I have used WB97XD functional to optimize my structures. Does this functional use dispersion correction term by default? Or should I use the keyword "EmpiricalDispersion=GD3" to include the correction in the functional? I am waiting for your reply. thanks in advance Regards, Karthick N. K Department of Physics Thiagarajar College, Madurai Tamilnadu India e-mail: nkkarthick1021\a/gmail.com From owner-chemistry@ccl.net Mon Oct 2 09:15:00 2017 From: "Yury Minenkov yury.minenkov#gmail.com" To: CCL Subject: CCL:G: CLARIFICATION- INPUT METHODS IN GAUSSIAN 09 Message-Id: <-53024-171002091247-32495-CBtLwQUZYgDmNF2RU8WUrA**server.ccl.net> X-Original-From: Yury Minenkov Content-Type: text/plain; charset="UTF-8" Date: Mon, 2 Oct 2017 16:12:41 +0300 MIME-Version: 1.0 Sent to CCL by: Yury Minenkov [yury.minenkov*|*gmail.com] Good afternoon, yes this particular functional includes the dispersion by default, do not use an additional keyword "EmpiricalDispersion" with this functional, otherwise, you would "overcount" the dispersion. With kind regards, Yury On Mon, Oct 2, 2017 at 1:47 PM, Karthick N.K nkkarthick1021-*-gmail.com wrote: > > Sent to CCL by: "Karthick N.K" [nkkarthick1021],[gmail.com] > Hai, > I am using Gaussian 09 Rev. D.01 for my theoretical work. I have used > WB97XD functional to optimize my structures. Does this functional use > dispersion correction term by default? Or should I use the keyword > "EmpiricalDispersion=GD3" to include the correction in the functional? I am > waiting for your reply. thanks in advance > > > Regards, > Karthick N. K > Department of Physics > Thiagarajar College, > Madurai > Tamilnadu > India > e-mail: nkkarthick1021.-#-.gmail.com> > From owner-chemistry@ccl.net Mon Oct 2 10:11:00 2017 From: "Jan Jensen compchemhighlights%a%gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: September issue Message-Id: <-53025-171002033709-6171-ohTMDcEkEI7Db1DhoCF7Pg#,#server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary="f403045e286ed7a264055a8b7008" Date: Mon, 2 Oct 2017 09:37:03 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights],[gmail.com] --f403045e286ed7a264055a8b7008 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable The September issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from Steven Bachrach, Jonny Proppe, and Jan Jensen: Efficient DLPNO=E2=88=92CCSD(T)-Based Estimation of Formation Enthalpies fo= r C=E2=80=90, H=E2=80=90, O=E2=80=90, and N=E2=80=90Containing Closed-Shell Compounds Val= idated Against Critically Evaluated Experimental Data The Parameter Uncertainty Inflation Fallacy Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadien= e Interested in contributing? Read more here Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --f403045e286ed7a264055a8b7008 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

The September issue of=C2= =A0Co= mputational Chemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that = identifies the most important papers in computational and theoretical chemi= stry published in the last 1-2 years. CCH is not affiliated with any publis= her: it is a free resource run by scientists for scientists.=C2=A0You can read more about it here.


Table of cont= ent for this issue features contributions from Steven Bachrach, Jonny Propp= e, and Jan Jensen:


Efficient DLPNO=E2=88=92CCSD(T)-Base= d Estimation of Formation Enthalpies for C=E2=80=90, H=E2=80=90, O=E2=80=90= , and N=E2=80=90Containing Closed-Shell Compounds Validated Against Critica= lly Evaluated Experimental Data


<= /p>


Spectroscopic Observation of the Triplet Diradi= cal State of a Cyclobutadiene


<= p style=3D"margin:0px">Interested in contributing? =C2=A0Read m= ore here


Interested in more?=C2=A0There are many ways to subscribe to CCH updates.


Also, for yo= ur daily computational chemistry fix subscribe to=C2=A0Computational Chemistry Daily


--f403045e286ed7a264055a8b7008-- From owner-chemistry@ccl.net Mon Oct 2 13:55:01 2017 From: "Yuri A sospiro9*o*gmail.com" To: CCL Subject: CCL: Point charges Message-Id: <-53026-171002113618-27674-ZbFjKskF3MIb5GxKtfxoPg^^^server.ccl.net> X-Original-From: "Yuri A" Date: Mon, 2 Oct 2017 11:36:17 -0400 Sent to CCL by: "Yuri A" [sospiro9::gmail.com] Hi, I would to simulate the effect of point charges on molecules, I've found some topics about this in this forum but none of them provide examples. Is there an example to show me how I can insert point charges using fragments or any other alternative approach? Thank you, Yuri