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What does mf.xc = "wb97x-d4" actually mean in PySCF?
#3217
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moolawooda
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I think wB97X-D4 is not handled by the special whitelist of https://github.com/pyscf/pyscf/blob/master/pyscf/scf/dispersion.py (which should be). So it may fallback to incorrect original wB97X + D4 of wB97X-D4. |
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Setting The wb97x-d4 is not automatically handled by the whitelist because the current dispersion interface does not provide a way to modify the vv10 settings. It cannot disable the vv10 calculation automatically. To obtain the recommended |
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I noticed that setting
mf.xc = "wb97x-d4"works in PySCF without raising an error. However, it seems the code splits the xc functional and the D4 dispersion correction into two independent choices. The confusion stems from the fact that both the xc functional and the D4 dispersion correction have more than one common definition:Base XC functional (wB97X part):
D4 dispersion parameters:
This creates four logical combinations, of which only two are physically meaningful:
Questions:
Which combination does PySCF actually execute when I write
mf.xc = "wb97x-d4"?Does it silently map to the refitted
wB97X-V(without VV10) functional, and if so, which of the two D4 parameter sets is applied? I need to know what I am truly computing so I can describe it properly in publications.How can I explicitly select either of the two valid variants?
If the default is, for example, the Goerigk‑type combination, how should I call the other one without guessing the internal alias?
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