Multiwfn forum

Antuán

Member

Registered: 2020-11-19

Posts: 11

Contour line numbers beyond 0.001 (VdW limit)

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Contour line numbers beyond 0.001 (VdW limit)

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

Antuán

Member

Registered: 2020-11-19

Posts: 11

Re: Contour line numbers beyond 0.001 (VdW limit)

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Contour line numbers beyond 0.001 (VdW limit)

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.