From owner-chemistry@ccl.net Wed May 29 00:21:01 2019 From: "=?UTF-8?Q?Andr=C3=A9_Ricardo_Alves_Carvalho?= andre_carvalho:_:id.uff.br" To: CCL Subject: CCL:G: [opinion-request] - Tautomeric Equilibria Revised Message-Id: <-53755-190528171309-31172-uW8tJsodiG5mKwm9lWnHFA-x-server.ccl.net> X-Original-From: =?UTF-8?Q?Andr=C3=A9_Ricardo_Alves_Carvalho?= Content-Type: multipart/alternative; boundary="000000000000607ece0589f9211b" Date: Tue, 28 May 2019 18:12:27 -0300 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Andr=C3=A9_Ricardo_Alves_Carvalho?= [andre_carvalho(_)id.uff.br] --000000000000607ece0589f9211b Content-Type: text/plain; charset="UTF-8" Dear List, I have a new paper. I address the tautomeric equilibria (keto -enol) using DFT. In the past, several methods were applied, but without achieving good results. The correction implemented on my recent work leads to a better estimation of the relative stability, in excellent agreement with experiments, including with solvation. In the support materials, there is a description of a free program, DeltaGauss, that allows the calculation of the delta energies (thermodynamic) from Gaussian 09 output. I would be very grateful to hear your opinions about this new approach that could greatly improve results in difficult systems, like the prototrophic. Here is the link to the preprint: https://chemrxiv.org/articles/Prototype_of_the_Heteroaromatic_Tautomers_2-Pyridone_2-Hydroxypyridine/7699952 Sincerely, A.R. Carvalho --000000000000607ece0589f9211b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear List,=C2=A0

I have a new paper. I = address the tautomeric equilibria (keto -enol) using DFT. In the past, seve= ral methods were applied, but without achieving good results. The correctio= n implemented on my recent work leads to a better estimation of the relativ= e stability, in excellent agreement with experiments, including with solvat= ion.

In the support materials, there is a descript= ion of a free program, DeltaGauss,=C2=A0 that allows the calculation of the= delta energies (thermodynamic) from Gaussian 09 output.

I would be very grateful to hear your opinions about this new approa= ch that could greatly improve results in difficult systems, like the protot= rophic.

Here is the link to the preprint:
https://chemrxiv.org/articl= es/Prototype_of_the_Heteroaromatic_Tautomers_2-Pyridone_2-Hydroxypyridine/7= 699952=C2=A0=C2=A0

Sincerely,
A.R. Carvalho

--000000000000607ece0589f9211b-- From owner-chemistry@ccl.net Wed May 29 04:04:00 2019 From: "Simone Brogi brogi32[A]unisi.it" To: CCL Subject: CCL: In Silico Methods for Drug Design and Discovery- Front Chem (IF 4.155) Message-Id: <-53756-190529040258-16157-qoWQ9UAFtMNdaKiYSnSgfw]=[server.ccl.net> X-Original-From: "Simone Brogi" Date: Wed, 29 May 2019 04:02:54 -0400 Sent to CCL by: "Simone Brogi" [brogi32:-:unisi.it] Dear Colleagues, As Research Topic Editor of "In Silico Methods for Drug Design and Discovery" hosted by Frontiers in Chemistry (IF 4.155), I am please to announce that the submission to this research is now open. This Research Topic welcomes submissions from researchers in the field of computational drug discovery and design, including original research and review articles related to the in silico approaches used in Medicinal Chemistry. Please note that computational studies must demonstrate a clear use in medicinal chemistry through comparison with experimental data and experimental validation. For further information and submission, please visit the dedicated website https://www.frontiersin.org/research-topics/10032/in-silico-methods-for-drug-design-and-discovery Kind regards Simone Brogi, M.Sc., Ph.D. Senior Researcher, Research Topic Editor of Frontiers in Chemistry Department of Pharmacy University of Pisa, Italy From owner-chemistry@ccl.net Wed May 29 10:48:01 2019 From: "Dr.N Sukumar n.sukumar#snu.edu.in" To: CCL Subject: CCL:G: Explain part of Excited state Output...Gaussian Message-Id: <-53757-190529064733-5445-t9NOwPpyeozKKpXPj1d3xQ]|[server.ccl.net> X-Original-From: "Dr.N Sukumar" Content-Type: multipart/alternative; boundary="000000000000c37843058a0481ed" Date: Wed, 29 May 2019 16:17:09 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr.N Sukumar" [n.sukumar---snu.edu.in] --000000000000c37843058a0481ed Content-Type: text/plain; charset="UTF-8" The numbers refer to the coefficients of the respective configurations (excitations) in the CI expansion. A negative coefficient for a configuration just means that that configuration (excitation) interferes destructively with the configurations which have positive coefficients. Recall that the overall sign of a wavefunction (eigenfunction of the Hamiltonian) is totally arbitrary - you can multiply it by any number (positive or negative) and it is still an eigenfunction. *N. SukumarProfessor of ChemistryDirector, Center for Informatics**Shiv Nadar University, India* "Mathematics is full of amazing and beautiful things, and most of them do not describe the world," - Sabine Hossenfelder On Wed, May 29, 2019 at 9:00 AM Mo Fateh mo.fateha/yahoo.com < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: "Mo Fateh" [mo.fateh]-[yahoo.com] > Dear CCL members, > > This is a part of excited state output using Gaussian > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > Excited states from singles matrix: > Excited State 1: Singlet-A 5.5804 eV 222.18 nm f=0.0000 > S**2=0.000 > 20 -> 22 0.41871 > 20 -> 23 0.27308 > 21 -> 22 0.27309 > 21 -> 23 -0.41870 > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > > My questions: > > The transition from 21 --> 23 corrosponding to negative contrbution = > -0.41870. What does it mean? Is it mean that the de-excitation from 23 to > 21 MO. > > With thanks, > MO> > > --000000000000c37843058a0481ed Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
The numbers refer to the coefficients of the respective co= nfigurations (excitations) in the CI expansion. A negative coefficient for = a configuration just means that=20 that=20 configuration=20 (excitation) interferes destructively with the configurations which have positive coefficients. Recall that the overall sign of a wavefunction (eigenfunction of the Hamilt= onian) is totally arbitrary - you can multiply it by any number (positive o= r negative) and it is still an=20 eigenfunction.=C2=A0
<= div>
N. Sukumar
Professor of Chemistry
= Director, Center for Informatics
Shiv Nadar University, India=


"Mathematics is full of amazing and beautiful things, and= most of them do not describe the world,"
- Sabine Hossenfel= der
=


On Wed, May 29, 2019 at 9:00 AM Mo Fateh mo.fateha/yahoo.com <owner-chemistry_-_ccl.net> wrote:

Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh]-[yahoo.com]
Dear CCL members,

This is a part of excited state output using Gaussian
>>>>>>>>>>>>>>>>>>>= ;>>>>>>>>>>>>>>>>>>&g= t;>>>>>>>>>>>>
=C2=A0Excited states from <AA,BB:AA,BB> singles matrix:
=C2=A0Excited State=C2=A0 =C2=A01:=C2=A0 =C2=A0 =C2=A0 Singlet-A=C2=A0 =C2= =A0 =C2=A0 5.5804 eV=C2=A0 222.18 nm=C2=A0 f=3D0.0000=C2=A0
S**2=3D0.000
=C2=A020 -> 22=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.41871
=C2=A020 -> 23=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.27308
=C2=A021 -> 22=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.27309
=C2=A021 -> 23=C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.41870
>>>>>>>>>>>>>>>>>>>= ;>>>>>>>>>>>>>>>>>>&g= t;>>>>>>>>>>>

My questions:

The transition from 21 --> 23 corrosponding to negative contrbution =3D =
-0.41870. What does it mean? Is it mean that the de-excitation from 23 to <= br> 21 MO.

With thanks,
MO



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