I am new to Q-Chem and to teaching undergraduate physical chemistry. Can anyone provide or point me to some theoretical methods and basis sets that pair well, are cheap enough to run easily in the free version of Q-Chem, and provide good visualization of electron density, delocalization, HOMO-LUMO splitting? No need for “chemical accuracy” at this level. Has anyone made a video of the orbitals as a molecule forms from separate atoms? First H2+ for its simplicity, then maybe the simplest molecule that forms a pi bond. I want to demonstrate and make homework activities for the p chem students to understand what the electrons are doing in a molecule.
6-31G* is usually a good choice for qualitative work. Some teaching exercises designed to be run using IQmol can be found here:
and some additional resources here: