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Burak

Member

Registered: 2024-08-15

Posts: 2

Display D*h point group along the x-axis on .fchk file Gaussian16

Dear Tian or anyone,

I recently optimized a linear, D*h, Fe(CN)2- anion along the x-axis. If I do not add the NoSymm keyword, the .log file will display the optimized anion along the z-axis. If I add the NoSymm keyword, it will optimize it along the x-axis. It will display the molecule horizontally, which is what I want.

However, I want the same to be done for the .fchk file.

Ultimately, I want to create a horizontally plotted ELF like that done in this paper: https://doi.org/10.1021/ja908106e from my .fchk file.
But since my .fchk has the anion aligned along the z-axis, I get a vertically plotted ELF.

I apologize if this is confusing.

Thank you,
Burak

Last edited by Burak (2024-08-15 18:17:12)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,767

Website

Re: Display D*h point group along the x-axis on .fchk file Gaussian16

Dear Burak,

If you intend to plot ELF plane map using Multiwfn, there are several ways to realize your aim:
(1) Just adding nosymm keyword as you said. It is not harmful for wavefunction analysis.
(2) Do not use nosymm, but use option "33 Rotate wavefunction" in main function 6 of Multiwfn to rotate the system before plotting via main function 4
(3) Do not use nosymm, and when defining plotting plane in main function 4, use mode "5: Define by three given points", see Section 3.5.2 of Multiwfn manual on how to properly define the plotting plane in this way.

Best,

Tian

Burak

Member

Registered: 2024-08-15

Posts: 2

Re: Display D*h point group along the x-axis on .fchk file Gaussian16

Awesome!! Thank you so much for your responsiveness and help!

Burak