Hello Sumangla,

Generating a= colour coded NCI plot is quite simple.

1. Foremost, please = download Gnuplot from Sourceforge : https://sourceforge.net/projects/gnuplot/files= /gnuplot/ (If you haven't already)

2. Installing it is st= raightforward, just run the .exe file and follow the on-screen instructions= .

3. Please download and extract the appropriate version of Multi= wfn from here: http:= //sobereva.com/multiwfn/download.html

4. Find the examples fo= lder within the main Multiwfn folder.

5. Copy the RDGscatter= .gnu script available in here, into 'bin' of gnuplot/

6. = Now, you could copy the .txt file that you have which contains the scatter = data of the NCI plot, into bin again where you placed RDGscatter.gnu. Also,= rename the .txt file as output.txt. (if it isn't so, already)

7. Open CMD (on Windows) and move into the bin within gnuplot. If you= have installed gnuplot directly within C:\ the following should work.
<= /div>

cd\ <Enter>

cd gnuplot/bin

8. Type &quo= t;gnuplot RDGscatter.gnu"

9. Once the command line appears a= gain, you would see a file RDGscatter.eps generated just below RDGscatter.g= nu within bin.

10. You could use any eps viewer to open and conve= rt RDGscatter.gnu into other image formats.

Hope i= t helps.

Warmth

Swaroop

On Tue, Jun 22, 2021 at 11:28 AM SUMANGLA ARORA arorasumangla#,#gmail.com <owner-chemistry{=}ccl.net> wrote:

Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla]=3D[gmail.com] To
CCL Subscribers

Dear All,
I was trying to visualize NCI analysis by .txt file with Gnuplot. But for <= br> this, I need RDG.scatter.gnu. Can you help in providing this script or tell=
me which keywords will be helpful in making colored NCI plots? Or is there =
some other way to visualize the NCI plot?

Thanks
Sumangla

Name: Sumangla
Email id: arorasumnangla-*-gmail.com

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--0000000000004eb4b505c554d789-- From owner-chemistry@ccl.net Tue Jun 22 18:33:00 2021 From: "Eduardo Lemos de Sa edulsa|-|ufpr.br" To: CCL Subject: CCL: Trying to get rotational radius (gaussian16) Message-Id: <-54414-210622183133-6376-CBtLwQUZYgDmNF2RU8WUrA.:.server.ccl.net> X-Original-From: "Eduardo Lemos de Sa" Date: Tue, 22 Jun 2021 18:31:32 -0400 Sent to CCL by: "Eduardo Lemos de Sa" [edulsa(~)ufpr.br] Dear I stall with a problem to calculate rotational radius in g16(c.01). At first, I found in output file: Molecular mass: 649.03443 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X -0.18621 0.74195 0.64408 Y 0.95290 -0.02334 0.30238 Z -0.23939 -0.67005 0.70266 This molecule is an asymmetric top. Eigenvalues are written as ***** (I guess, it is a problem with number format), but I got principal axes. Is it possible to get eigenvalues from this? Other important point: "moments of inertia in atomic units". I guess mass are in a.m.u (or is in terms of mass of electron?) and distances are in Bohr radio (a_0). Please, am I correct? Further, there are lines bellow: ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.406425 Inertia moments : X= 7180.27334 , Y= 4731.16097 , Z= 6224.04915 Representation : IIr Representation, Iy < Iz < Ix Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Y from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. Please, is possible to get rotation radius from this inertia moments (there is no clue about units)? I tried: rotat_radius=sqrt(Inertia_X/mass/(a.m.u)) but, as I do not know which are the units for Inertia, I do not know if my results are in angstron or bohr_radio. Please, could you give some hints? Thank you in advance for your attention Yours Eduardo Universidade Federal do Parana/Curitiba/Brazil From owner-chemistry@ccl.net Tue Jun 22 21:55:00 2021 From: "Yu Zhai yuzhai_+_mail.huiligroup.org" To: CCL Subject: CCL: Classic analog of quantum mechanics when dealing with Hamiltonian oper Message-Id: <-54415-210622215313-21572-4rueGL44kDMmBcaj4lb2XA]^[server.ccl.net> X-Original-From: Yu Zhai Content-Language: en-GB Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 23 Jun 2021 09:52:59 +0800 MIME-Version: 1.0 Sent to CCL by: Yu Zhai [yuzhai*mail.huiligroup.org] Dear Alma, Hi. I can give an example of your 3rd question if I did not get you in the wrong way. Watson's Hamiltonian in the field of molecular vibration is not a strict classical-quantal analogue. The Coriolis coupling terms are slightly different... You may like to read James K.G. Watson (1968) Simplification of the molecular vibration-rotation hamiltonian, Molecular Physics, 15:5, 479-490, DOI: 10.1080/00268976800101381 The description is around eq 17 or so. Cheers, Yu Zhai On 6/22/2021 12:53, Alma Chen LQChen- -protonmail.com wrote: > Sent to CCL by: "Alma Chen" [LQChen-#-protonmail.com] > I am reading `The Principles of Quantum Mechanics by Dirac`, in chapter 28 > `Heisenberg's form for the equations of motion`, there is a statement about the > classic analog about the Hamiltion form between classic mechanics of and > quantum mechanics. My questions are: > 1. If classic analog means that the Hamiltonian operator is the function of p > and q(position and mom), then what is the premise of this assumption? > 2. Is there any example of a Hamiltonian that couldn't be expressed as the > function of p and q? > 3. There is a footnote saying that under Curvilinear coordinates, this > assumption is NOT right, so I guess that under Curvilinear coordinates, the > classic Hamiltonian form and quantum Hamiltonian form are NOT the same, is > there an example of this situation? And why would this happen?> >