[CP2K-user] [CP2K:16709] CP2K Simulation of MOF with water

[GIONATA QUACQUARINI]

Hi all,

I've been using cp2k recently, I need to simulate the interaction between 
the MOF and the water. I would like to know what is the best method to be 
as accurate as possible at the level of: -functional exchange 
-basis-set 
-and other parameters that could be useful. With the following input it 
seems that wherever the water molecule is it is fine and optimized at about 
that distance from the amino group. I attach the input file and the 
starting geometry.

Thank you for your time and for any comments.

With best regards,
Sincerely

Gionata Quacquarini

-- 

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6b346b42-4d84-4b80-9d90-4d2b408e827en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220314/9f509f82/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 2186 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220314/9f509f82/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inp.xyz
Type: chemical/x-xyz
Size: 13518 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220314/9f509f82/attachment-0001.xyz>