Multiwfn forum / Contour line numbers beyond 0.001 (VdW limit)

Re: Contour line numbers beyond 0.001 (VdW limit)

dummy@example.com (sobereva) — Tue, 24 Aug 2021 22:08:57 +0000

I updated Multiwfn on website today, in this new version, one can select "-3 Change other plotting settings" in post-process menu, then via option "11 Set number of decimal places of isovalue labels on contours" one can directly set this parameter.

Re: Contour line numbers beyond 0.001 (VdW limit)

dummy@example.com (Antuán) — Mon, 23 Aug 2021 14:53:38 +0000

Thank you very much, although it will be very useful to have the default values (three decimals is quite OK), and a 'custom' value which could appear as the input indicated by the user, for example. Maybe ... Think about

Re: Contour line numbers beyond 0.001 (VdW limit)

dummy@example.com (sobereva) — Mon, 23 Aug 2021 12:27:22 +0000

You can set number of decimal places by "numdigctr" in settings.ini

Contour line numbers beyond 0.001 (VdW limit)

dummy@example.com (Antuán) — Mon, 23 Aug 2021 10:29:35 +0000

Dear Tian Lu,

making a grafh representing the isodensity values around the He dimer, the BCP point is just beyond the VdW limit (0.001 electrons). So, I have manually added a new contour line with a isodensity value of 0.0005. However, the number appearing in the graph seems to be rounded to three decimal places, appearing again 0.001. I'm sending you the image to see the problem. Thanks again for all your effort.