From owner-chemistry@ccl.net Fri Dec 17 11:11:00 2021 From: "Parveen Rawal rawal3914-.-gmail.com" To: CCL Subject: CCL: Open-source software to carry out Energy Decomposition Analysis (EDA) Message-Id: <-54537-211217070405-9758-38ykvGyJ/AIT4CUpaVq/Gw*o*server.ccl.net> X-Original-From: "Parveen Rawal" Date: Fri, 17 Dec 2021 07:04:02 -0500 Sent to CCL by: "Parveen Rawal" [rawal3914[-]gmail.com] Dear All, Recently I came across this nicely written and well-explained research article by Trevor A. Hamlin with the title "Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides", DOI:10.1002/asia.202001127. In this article, the authors have demonstrated the role of strain energy and electrostatic interactions in determining the strength of X3B-NY3 lewis pairs. Energy Decomposition Analysis was carried out to understand different kinds of interactions. I also want to carry out such an analysis for a better picture of the interactions. However, I am unable to find open-source code to do EDA. Please suggest me some. From owner-chemistry@ccl.net Fri Dec 17 15:48:00 2021 From: "Sergio Emanuel Galembeck segalemb|,|usp.br" To: CCL Subject: CCL: Open-source software to carry out Energy Decomposition Analysis (EDA) Message-Id: <-54538-211217153143-26317-QFVkWDEHn2hdPvFzobcALA() server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Type: multipart/alternative; boundary="000000000000d5decb05d35d6c9a" Date: Fri, 17 Dec 2021 17:31:23 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb**usp.br] --000000000000d5decb05d35d6c9a Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi, Parveen, Two free alternatives for EDA implemented in ADF software are: i. SAPT, implemented in PSI4 or in SAPT2020. ii. LMOEDA, implemented in GAMESS. Hope this helps you. Sergio Prof. Dr. Sergio Emanuel Galembeck Computational Quantum Chemistry Laboratory Departamento de Qu=C3=ADmica - FFCLRP-USP Av. Bandeirantes, 3900 14040-901 - Ribeirao Preto-SP Brasil phone: +55(16)33153765 segalemb!=!usp.br Em sex., 17 de dez. de 2021 =C3=A0s 14:14, Parveen Rawal rawal3914-.-gmail.= com < owner-chemistry!=!ccl.net> escreveu: > > Sent to CCL by: "Parveen Rawal" [rawal3914[-]gmail.com] > Dear All, > Recently I came across this nicely written and well-explained research > article > by Trevor A. Hamlin with the title "Nature and Strength of Lewis Acid/Bas= e > Interaction in Boron and Nitrogen Trihalides", DOI:10.1002/asia.202001127= . > In > this article, the authors have demonstrated the role of strain energy and > electrostatic interactions in determining the strength of X3B-NY3 lewis > pairs. > Energy Decomposition Analysis was carried out to understand different > kinds of > interactions. > I also want to carry out such an analysis for a better picture of the > interactions. However, I am unable to find open-source code to do EDA. > Please suggest me some. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000d5decb05d35d6c9a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi, Parveen,

Two free alter= natives for EDA implemented in ADF software are:
i. SAPT, impleme= nted in PSI4 or in SAPT2020.
ii. LMOEDA, implemented in GAMESS.

Hope this=C2=A0helps you.

= Sergio

Prof. Dr. Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Dep= artamento de Qu=C3=ADmica - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasil

<= div>phone: +55(16)33153765


Em sex., 17 de dez. de 2021 =C3=A0s 14:14, Pa= rveen Rawal rawal3914-.-gmail.com <owner-chemistry!=!ccl.net> escr= eveu:

Sent to CCL by: "Parveen=C2=A0 Rawal" [rawal3914[-]gmail.com]
Dear All,
Recently I came across this nicely written and well-explained research arti= cle
by Trevor A. Hamlin with the title "Nature and Strength of Lewis Acid/= Base
Interaction in Boron and Nitrogen Trihalides", DOI:10.1002/asia.202001= 127. In
this article, the authors have demonstrated the role of strain energy and <= br> electrostatic interactions in determining the strength of X3B-NY3 lewis pai= rs.
Energy Decomposition Analysis was carried out to understand different kinds= of
interactions.
I also want to carry out such an analysis for a better picture of the
interactions. However, I am unable to find open-source code to do EDA.
Please suggest me some.



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