[QMMM] H trapped in QM atoms when the QM region has negative charge (ECOUPL GAUSS)

[Xiaohui Yang]

Hi all,

Could you please give me some suggestions about this "electron spill out" 
problem?

Many thanks!


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180122/bbd879c9/attachment.htm>