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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