I’m new to PSI4 and quantum chemistry in general. I was wondering if anyone could help me figure out what functions I can use to calculate the following molecular descriptors using the Python API: dipole moment, chemical potential (μ), hardness (η), and electrophilicity index (ω).
I’ve also calculated the HOMO and LOMO energies for a sample molecule (benzene) by extracting them from the wave function. Would I be able to calculate the descriptors mentioned above by using the wavefunction?
Attached below is my code for reference.
Thanks in advance.