From owner-chemistry@ccl.net Wed Jun 3 01:46:01 2020 From: "Partha Sengupta anapspsmo%%gmail.com" To: CCL Subject: CCL: NBO Message-Id: <-54081-200603002245-12880-kDeTPcOuIF0SDqRuljLqcw^-^server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary="000000000000ea9e3f05a7266039" Date: Wed, 3 Jun 2020 09:52:24 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo-#-gmail.com] --000000000000ea9e3f05a7266039 Content-Type: text/plain; charset="UTF-8" I am able to draw the donor and acceptor NBOs. Is there any process to show the picture of the interaction of donor-acceptor NBOs interaction ? P.Sengupta -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --000000000000ea9e3f05a7266039 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

I am able to draw the donor and acceptor NBOs. Is there any process to show the picture of the interaction of donor-acceptor NBOs interaction ?

=C2=A0

P.Se= ngupta

Dr. Partha Sarathi Se= ngupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan<= /i>

--000000000000ea9e3f05a7266039-- From owner-chemistry@ccl.net Wed Jun 3 10:11:00 2020 From: "Tian Lu sobereva]-[sina.com" To: CCL Subject: CCL: NBO Message-Id: <-54082-200603100148-1806-lpRQCuaQAG0QhC413CUmYA_+_server.ccl.net> X-Original-From: "Tian Lu" Date: Wed, 3 Jun 2020 10:01:46 -0400 Sent to CCL by: "Tian Lu" [sobereva++sina.com] Dear P.Sengupta, Multiwfn is able to simultaneously plot two orbitals and it supports plotting NBO. A superposition map of two NBO orbitals is able to clearly exhibit the interaction between donor and acceptor NBOs. J. Comput. Chem., 40, 1488 (2019) is a nice example of using Multiwfn to plot NBO interaction map. The way of plotting the map has been illustrated in Section 4.0.2 of Multiwfn manual, please follow it. -------------------------------- Best regards, Dr. Tian Lu ----- Original Message ----- > From: "Partha Sengupta anapspsmo%%gmail.com" Subject: CCL: NBO Date: 2020-06-03 14:33 I am able to draw the donor and acceptor NBOs. Is there any process to show the picture of the interaction of donor-acceptor NBOs interaction ? P.Sengupta -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan From owner-chemistry@ccl.net Wed Jun 3 15:57:00 2020 From: "John Keller jwkeller*o*alaska.edu" To: CCL Subject: CCL:G: NBO Message-Id: <-54083-200603151406-5768-GEcRoDcxk3esp/mdQRMMMQ---server.ccl.net> X-Original-From: John Keller Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Date: Wed, 3 Jun 2020 11:13:53 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller#,#alaska.edu]
Hi Dr. Sengupta,
=C2=A0=C2=A0=C2=A0 Multiwfn is an excellent tool for plotting many wav= efunction properties (I have used it and cited it my publications). However= , you will probably have more control over the appearance of atoms, bonds, = and surfaces if you use Jmol.
=C2=A0=C2=A0=C2=A0 Ru= n a Gaussian NBO job on the WebMO site. The free WebMO site is at https://www.w= ebmo.net/demoserver/cgi-bin/webmo/login.cgi Plot each NBO in WebMO and = export each as a=C2=A0 .cub file. Also save the geometry as a .mol file.
Open the .mol file in Jmol. Use the Jmol Isosurface c= ommand to plot both NBOs. See the documentation for Jmol at https://chemapps.stolaf.edu/jmol/docs/<= /a>.
=C2=A0=C2=A0=C2=A0=C2=A0I made a J= Smol webpage showing a donor-acceptor interaction of NBOs in the cisplatin = molecule. https://tinyurl.com/yara= g8px=C2=A0 You can copy-and-paste the commands in the .htm file directl= y into Jmol to get the same display.

Best Regards,
John Keller
University of A= laska Fairbanks

Sent from Mail for Window= s 10

From:= Partha Sengupta anapspsmo%%= gmail.com
Sent: Tuesday, June 2, 2020 11:37 PM
To: = Keller, John W
Su= bject: CCL: NBO

I am able to draw the donor and acceptor NBOs. Is = there any process to show the picture of the interaction of donor-acceptor = NBOs interaction ?

P.Sengupta
--
Dr. Partha Sarathi Sengupta
Assoc= iate Professor
Vivekananda Mahavidyalaya, Burdwan

= From owner-chemistry@ccl.net Wed Jun 3 17:16:01 2020 From: "Peter Jarowski p.jarowski!=!chemalive.com" To: CCL Subject: CCL: ConstruQt beta 1.1 Message-Id: <-54084-200603152121-6665-4uGTzZ3Gjx/ydLVHW9OUzA/./server.ccl.net> X-Original-From: Peter Jarowski Content-Type: multipart/alternative; boundary="00000000000089318205a732ee13" Date: Wed, 3 Jun 2020 21:20:56 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Jarowski [p.jarowski-,-chemalive.com] --00000000000089318205a732ee13 Content-Type: text/plain; charset="UTF-8" Dear CCLer: We would like you to be informed of the release of ConstruQt Beat 1.1. ( construqt.chemalive.com) - high throughput quantum chemistry as freemium SaaS. Please try it out here: app.chemalive.com Here are the new features in 1.1: Major Changes: - New Enumerate Button: Allows the user to display all tautomers and chiral forms of their molecule and select which one(s) to stage for computation. - New Search Button: Allows users to build libraries by similarity or substructure by connecting to the Chem-space Real DB (www.chem-space.com). - Library Tagging: Requires tagging of libraries according to intended domaine (according to ACS subsections). Small Changes: - All molecules are visible in SVG with the option to copy SMILES. - Basic info on each molecule is now available in the staging area. - Formatting and other fixes. Please do let us know what you think by response or fill out our survey: https://www.surveymonkey.com/r/5L9TMNX Future Releases: - Advanced 2D and 3D fingerprint analytics and graphical representation. - More enumeration and library building tools. - Scoring and prioritization for purchasing fine chemicals. - Density Functional Theory and solvation Best regards, Peter --00000000000089318205a732ee13 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear CCLer:

We= would like you to be informed of the release of=C2=A0ConstruQt=C2=A0Beat 1.1. (construqt.chemalive.com) - high throughput quan= tum chemistry as freemium SaaS.

Please try it out here:

app.chemalive.com=C2=A0

Here are the new features in 1.1:

Major Changes:

- New Enumerate Button: Allows t= he user to display all tautomers and chiral forms of their molecule and sel= ect which one(s) to stage for computation.

- New Search Button: Allows users to build libraries by = similarity or substructure by connecting to the Chem-space Real DB (= www.chem-space.com).

- Library Tagging: Requires= tagging of libraries according to intended domaine (according to ACS subse= ctions).
=
Smal= l Changes:
- All molecules are visible in SVG with the option to copy SMILES.
- Basic= info on each molecule is now available in the staging area.
- Formatting and other = fixes.

Please do let us know what yo= u think by response or fill out our survey:

https://www.surveymonkey= .com/r/5L9TMNX

Future Releases:
<= div class=3D"gmail_default" style=3D"font-size:small;border-color:rgb(49,49= ,49)">
- Advanced 2D and 3D fingerprint analytics and g= raphical representation.
- More enumeration and library bui= lding tools.
- Scoring and prioritization for purchasing fi= ne chemicals.
- Density Functional Theory and solvation
=

Best regards,
Peter
--00000000000089318205a732ee13--