Multiwfn forum

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