V0.1.0 of mqc released!

Version 0.1.0 of mqc, a software package for many-body expansion calculations, has been released. The tool implements fragment-monomer to dimer, trimer, and tetramer coupling with truncation at trimers/tetramers, and includes methods using electrostatic embedding such as FMO and EE-MBE. The release captures most many-body effects while limiting computational cost.

Yes it is here sorry haha I made a mistake there I wanted both links. The idea is that you obtain them through the many body expansion, where you do fragment-monomers, and then you couple them to form dimers, trimers, tetramers. You truncate at a point where you’re confident you won’t affect the energy too much. Usually this is at trimers/tetramers. This captures most of the many-body effects. There are methods also coded up into mqc that do it via electrostatic embedding FMO, EE-MBE