Implementing new functionals

August Melcher august... at gmail.com
Mon Jun 16 20:51:25 UTC 2014


Hello, I was just looking at the GTH_POTENTIALS file and I noticed that 
Oxygen seems to have an extra parameter compared to the Phys. Rev. B 1996, 
54, 1703 paper. The value 0.21720070 does not appear in the paper at all. 
Could someone tell me what this value corresponds to what I should set it 
to/how I should choose what to set it to for PBE0?

O GTH-BLYP-q6
    2    4
     0.24342026    2   -16.99189235     2.56614206
    2
     0.22083140    1    18.38885102
     0.21720070    0

Thanks,
August
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