Size or coordinates for Electron density

Post Reply
Fercik
Posts: 1
Joined: Mon Feb 01, 2021 9:43 pm
Full Name: Frantisek Mihok
Organization: PJ Safarik University
Subdiscipline: Physical Chemistry

Size or coordinates for Electron density

Post by Fercik »

Hello,
Earlier I requested feature by email to add option to open .cube files by WebMO and I was directed to an in-build feature. However, I encountered a problem with it. When trying to calculate it for larger system it stops half way. That in of itself would not be a problem if I could specify in which region it is calculated.
e.g.:
Image
I need to know electron density around region with green atom but it is cut off.

Is there any workaround or is it possible to add some size or position control for electron density?

Also I am trying to figure out what to do with some of these bonds. I was told to edit the order of bonds but what to do with some that are not supposed to be present?

webmo
Site Admin
Posts: 9
Joined: Sun Apr 05, 2020 7:16 pm
Full Name: WebMO Forum Administrator
Organization: WebMO LLC

Re: Size or coordinates for Electron density

Post by webmo »

Could you post (or email) the output file for this job? The full electron density should be calculated. I do not understand why it is stopping, so this may indicate a bug.

Post Reply