From owner-chemistry@ccl.net Sun Jul 27 11:44:01 2025 From: "Yasir Ulutas myulutas1]|[gmail.com" To: CCL Subject: CCL: NTO Analysis Message-Id: <-55410-250727113119-13049-CCgfs894VUXVVKqk+zLxHw(-)server.ccl.net> X-Original-From: "Yasir Ulutas" Date: Sun, 27 Jul 2025 11:31:13 -0400 Sent to CCL by: "Yasir Ulutas" [myulutas1[*]gmail.com] Hi, I'm trying to do some NTO analysis. I used a software called MultiWfn to create three files called hole.cub, electron.cub, and transitionDensity.cub. But I don't know where or how to use them. Can you help me with this? Thanks Yasir ULUTAS myulutas1^gmail.com From owner-chemistry@ccl.net Sun Jul 27 14:14:01 2025 From: "Tian Lu sobereva*_*sina.com" To: CCL Subject: CCL: NTO Analysis Message-Id: <-55411-250727135243-22966-GXd3g6YL4eMYhySJiD8v4Q===server.ccl.net> X-Original-From: "Tian Lu" Date: Sun, 27 Jul 2025 13:52:38 -0400 Sent to CCL by: "Tian Lu" [sobereva(a)sina.com] Dear Yasir ULUTAS, .cub is a well-known, standard grid data format, which can be visualized by numerous programs in the field of computational chemistry, such as VMD, VESTA, GaussView, Chimera, Chemcraft, Molekel, and so on. Multiwfn itself is also able to visualize it (for example, loading it into Multiwfn as input file, then enter main function 0, you will see isovalue map). According to file names, hole.cub, electron.cub and transitionDensity.cub should record grid data of hole, electron and transition density of your analyzed excited state, respectively. Note that they are not directly produced by the NTO analysis module of Multiwfn, but by the hole-electron analysis module (illustrated in Section 4.18.1 of Multiwfn manual). Best regards, Tian Lu ----- Original Message ----- > From: "Yasir Ulutas myulutas1]|[gmail.com" To: "Lu, Tian " Subject: CCL: NTO Analysis Date: 2025-07-28 01:16 Sent to CCL by: "Yasir Ulutas" [myulutas1[*]gmail.com] Hi, I'm trying to do some NTO analysis. I used a software called MultiWfn to create three files called hole.cub, electron.cub, and transitionDensity.cub. But I don't know where or how to use them. Can you help me with this? Thanks Yasir ULUTAS myulutas1[A]gmail.com From owner-chemistry@ccl.net Sun Jul 27 15:22:01 2025 From: "John Keller jwkeller-.-alaska.edu" To: CCL Subject: CCL: NTO Analysis Message-Id: <-55412-250727152030-16939-xmvJiSF8ggiJPp+uwa/KtA : server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="00000000000014791e063aee116c" Date: Sun, 27 Jul 2025 11:20:10 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller|a|alaska.edu] --00000000000014791e063aee116c Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable One way to plot these is using Jmol. Assume you have exported the molecule.mol file for the molecule, and have generated a hole.cub file with Multiwfn. Then in the Jmol console enter $ cd (directory containing the above files); $ load molecule.mol; background white; color bonds gainsboro; $ isosurface hole cutoff 0.03 hole.cub mesh nofill; The Jmol documentation is at https://chemapps.stolaf.edu/jmol/docs/ John Keller On Sun, Jul 27, 2025 at 9:21=E2=80=AFAM Yasir Ulutas myulutas1]|[gmail.com = < owner-chemistry : ccl.net> wrote: > > Sent to CCL by: "Yasir Ulutas" [myulutas1[*]gmail.com] > Hi, I'm trying to do some NTO analysis. I > used a software called MultiWfn to create > three files called hole.cub, electron.cub, > and transitionDensity.cub. But I don't know > where or how to use them. Can you help me > with this? Thanks > > Yasir ULUTAS > myulutas1[A]gmail.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --00000000000014791e063aee116c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
One way to plot these is using Jmol. Assume you have expor= ted the molecule.mol file for the molecule, and have generated a hole.cub f= ile with Multiwfn. Then in the Jmol console enter
$ cd (directory conta= ining the above files);
$ load molecule.mol; background white; co= lor bonds gainsboro;
$ isosurface hole cutoff 0.03 hole.cub mesh = nofill;
The Jmol documentation is at=C2=A0 =C2=A0https://chemapps.stolaf.edu/jmol/docs/



=


<= div dir=3D"ltr" class=3D"gmail_attr">On Sun, Jul 27, 2025 at 9:21=E2=80=AFA= M Yasir Ulutas myulutas1]|[gmail.com <<= a href=3D"mailto:owner-chemistry : ccl.net">owner-chemistry : ccl.net> w= rote:

Sent to CCL by: "Yasir=C2=A0 Ulutas" [myulutas1[*]gmail.com]
Hi, I'm trying to do some NTO analysis. I
used a software called MultiWfn to create
three files called hole.cub, electron.cub,
and transitionDensity.cub. But I don't know
where or how to use them. Can you help me
with this? Thanks

Yasir ULUTAS
myulutas1[A]gmail.com



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