DFTB3 in CP2K

Sun Tao taosun... at gmail.com
Tue Jun 20 18:43:36 UTC 2017


Dear experts:

I am wondering is there full DFTB3 framework implemented in CP2K? As of 
version 4.1 I only see there is an option of DIAGONAL_DFTB3. Is that only 
the diagonal version of DFTB3 available for CP2K?

Thanks ~

Tao
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