15 Jan
2026
15 Jan
'26
6:43 a.m.
Hello all, I'm trying to calculate Fukui functions [1] using orca, I'm trying to recreate the plots mentioned in [1] as well. Briefly, I have generated two surface files f_n+1.cube and f_n.cube. I tried running in ChimeraX's console ``` open f_n+1.eldens.cube format cube open f_n.eldens.cube format cube volume subtract #1 #2 ``` But I get is a histogram on side with the level slider, and none of the levels match with the output figure on [1]. I'm not sure how to proceed ahead. Am I missing something, isn't there a surface subtract? rather than volume subtract. The files I used for the plots are in [2]. Regards hisacro. [1]: https://www.faccts.de/docs/orca/5.0/tutorials/react/FUKUI.html [2]: https://displ.nl/pb/lactone2.tar.xz