Copper underbinding issues- CuBTC

Chris Campbell chris... at
Mon Oct 12 14:26:52 CEST 2015


Just wondering if anyone had time if they could advise me of any potential 
issues with my GEO_OPT input file.

I have been trying to optimise the MOF CuBTC. 156 atoms with copper 
,hydrogen, carbon, oxygen.

I initially updated it with the PBE functional and was successful; after 
which I moved on to trying to further optimise it with the m06-l functional.

What I observed was the Cu-Cu distance begin to increase and vary from 
dimer to dimer., becoming slightly distroted Just wondering if anyone has 
any experience with this functional and any keywords which may be helpful?

I understand I am using just PBE pseudopotentials and wondering if this 
could be the cause? If any additional information is required I would be 
happy to provide it.

Kindest Regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: HKUST1_mo6l_opt.inp
Type: chemical/x-gamess-input
Size: 12518 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list