Hi A new version of libmsym is available, which can generate SALCs for point groups Ci, Cs, Cnv, Dn, Dnh, Dnd, Td, O and Oh We’re using avagadro v1 to visualise them by converting them to an fchk file right now.
Once there is VTK surface rendering of orbitals and atom selection in avogadro v2 I’ll try to integrate the SALC generation into the symmetry plugin. That way students can select a basis (like 4f-orbitals) for an element, visualise the SALCs they would produce and see their irreps and partner functions. (also has types python 3 bindings) cheers, /M ------------------------------------------------------------------------------ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
