Bi-radical molecular calculations

Ross, Sun sunshou... at yahoo.com.cn
Tue Nov 15 12:54:01 UTC 2011


Dear developers,
I am wondering is it possible to carry on bi-radical calculations
with cp2k using BLYP functional and DZVP-GTH basis?

Thanks in advance and looking forward to your reply.

Best regards


More information about the CP2K-user mailing list