Posted by Steven Vancoillie on June 07, 2010 at 10:21:39:
In Reply to: plot of a radial functions for an atom posted by Grigory Shamov on June 04, 2010 at 08:51:19:
: Hi All,
Hi, I would think that since you have both the basis set and the orbital coefficients, you can easily plot this yourself.
: Is there a way to plot just a radial part and radial probability of an orbital from a MOLCAS atomic computation?
: --
: With best regards,
: Grigory Shamov,
: Chemistry,
: University of Manitoba