Hi everyone,
Using Dmol3 we can automatically generate the Sigma-profile, so, is it possible to obtain the Sigma-potential using Dmol3?
Otherwise, is there another way to plot it (using a script for example)?
Thanks
Jarray
Hi everyone,
Using Dmol3 we can automatically generate the Sigma-profile, so, is it possible to obtain the Sigma-potential using Dmol3?
Otherwise, is there another way to plot it (using a script for example)?
Thanks
Jarray