6

vkj's answer addressed the third part of the question. I'll answer the first part. Which quantum chemistry methods can be used in an external electrostatic field? Also which software supports that? I'm interested in anything from semiempirical (eg XTB) to DFT (eg ωB97, B3LYP-D3) to coupled cluster (eg DLPNO-CCSD(T)). The only starting point I have is a few ...


Only top voted, non community-wiki answers of a minimum length are eligible