From owner-chemistry@ccl.net Sat Dec 18 00:52:01 2021 From: "Parveen Rawal rawal3914###gmail.com" To: CCL Subject: CCL: Open-source software to carry out Energy Decomposition Analysis (EDA) Message-Id: <-54539-211218000916-11867-KykjFGgRlvxPvBqImnOjaQ:server.ccl.net> X-Original-From: Parveen Rawal Content-Type: multipart/alternative; boundary="000000000000a442cd05d364a78f" Date: Sat, 18 Dec 2021 10:38:30 +0530 MIME-Version: 1.0 Sent to CCL by: Parveen Rawal [rawal3914]_[gmail.com] --000000000000a442cd05d364a78f Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Thanks, Prof. Sergio for your suggestion. I will try these codes. On Sat, Dec 18, 2021 at 3:44 AM Sergio Emanuel Galembeck segalemb|,|usp.br = < owner-chemistry{=}ccl.net> wrote: > 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-.-gmai= l.com > 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/Base >> Interaction in Boron and Nitrogen Trihalides", >> DOI:10.1002/asia.202001127. In >> this article, the authors have demonstrated the role of strain energy an= d >> 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- >> E-mail to subscribers: CHEMISTRY#,#ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST#,#ccl.net or use>> >> >> --=20 Best Regards *Parveen Rawal* Research Fellow Department of Chemistry IIT Roorkee --000000000000a442cd05d364a78f Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thanks, Prof. Sergio=C2=A0for your suggestion.
I = will try these codes.

On Sat, Dec 18, 2021 at 3:44 AM Sergio Ema= nuel Galembeck segalemb|,|usp.br <owner-chemistry{=}ccl.net> wrote:<= br>
Hi, Parveen,

Two free alternatives for EDA implemented in ADF softwar= e are:
i. SAPT, implemented in PSI4 or in SAPT2020.
ii.= LMOEDA, implemented in GAMESS.

Hope this=C2=A0hel= ps you.

Sergio

Prof. Dr. Sergio Emanuel Gale= mbeck
Computational Quantum Chemistry Laboratory
<= div>Departamento de Qu=C3=ADmica - FFCLRP-USP
Av. Bandeirantes, 3= 900
14040-901 - Ribeirao Preto-SP
Brasil

=
phone: +55(16)33153765


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=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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--
Best Regards
Parveen Raw= al
Research Fellow=C2=A0
Department of Chemistry II= T Roorkee
--000000000000a442cd05d364a78f-- From owner-chemistry@ccl.net Sat Dec 18 22:11:01 2021 From: "Jan Labanowski jkl|-|wowway.biz" To: CCL Subject: CCL: Join me in congratulating Alejandro Pisanty Message-Id: <-54540-211218221004-18769-Xt9NISirl6o399pK2gXXyg[-]server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sat, 18 Dec 2021 22:09:57 -0500 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jkl(a)wowway.biz] My friend, Alejandro Pisanty from UNAM was recently inducted into Internet Hall of Fame. It is a prestigious award as you can judge from the other international nominees: https://www.internethalloffame.org/about/advisory-board/alejandro-pisanty He was one of the first active participant in CCL, and helped me a lot with his advice in the early years of the CCL when it was a rough road. He also shared with us his pioneering work on DFT applications in chemistry, distance education and supercomputing. I am so glad that my friends are finally recognized for their contributions to science of chemistry and its computational arm. Congratulations Alejandro and keep the good work... Jan Labanowski CCL Manager