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- Mon Oct 13, 2014 1:44 pm
- Forum: Ground state
- Topic: Use of hybrid functionals [SOLVED]
- Replies: 5
- Views: 10331
Re: Use of hybrid functionals [SOLVED]
These functionals mix some SCF exchange with the DFT definitions. B3P91 - uses Becke's exchange functional with part of the Hartree-Fock exchange mixed in, and a scaling factor on the correlation part. HYBRID a0 ax ac where a0, ax and ac are the three parameters occuring in the above functionals. If...