combine ab initio with implicit solvent

Xiaoliu loktar.... at gmail.com
Wed Apr 18 23:03:26 UTC 2018


Dear Cp2K users,

I'm working with a system of LiPF6 dissolved in DMC. I was wondering if 
there is a way to apply ab initio on the Li ion and the DMC molecules in 
the first solvation shell, while treat the rest of the solvent DMC with 
polarizable continuum model (PCM). Is there any subsection in cp2k 
complying this?

Thanks in advance.

Xiaoliu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180418/d2c337a0/attachment.htm>


More information about the CP2K-user mailing list