I figured I would use the QM/MM capabilities in the PSPW module. I have read the handbook about this module. What is the embedding style for QM/MM, mechanical or electronic embeding? Why are there no charges of QM and MM atoms in exmaple in http://nwchemgit.github.io/images/Ccl4-64water.nw? Can anyone give a answer for these question?
Thank you!