Hi there,
I am trying to localize the molecule orbitals obtained from KS-DFT calculations, and visualize them by outputting them in the cube format. I am not sure how the input file should look like. For the cube format, shall I just follow the instructions in this link (once I have the localized MOs) ?
http://www.psicode.org/psi4manual/master/cubeprop.html
Thanks a lot!
Chen