HOMO LUMO for 2D systems

1

Dear User’s,

I have one question regarding the calculation of HOMO and LUMO energy and gap or conduction band minimum and valence band maximum for the two dimensional systems e.g., graphene, MoS2 etc. Thank you in advance.

2

Well, what’s the question?

I’ll warn you that Psi4 was not designed for extended systems, and the developers don’t work with extended systems, so we may not be able to offer much help.