From: |
Keith Refson <Keith.Refson (- at -) earth.ox.ac.uk> |
Date: |
Thu, 25 Feb 1999 14:05:09 +0000 (GMT) |
Subject: |
CCL:G:Comment on DFT & Hydrogen bonds |
Proynov Emil writes:
> I also find that the old good GGA BP is not that bad for systems like
> H2O dimer and HF dimer as far as energetics concern (it just gives a bit
> shorter O...H and F...H distances).
Is 0.14eV good or bad? The reason I ask will become apparent if you
read
D. R. Hamman, Phys. Rev. B 55(16) R10157-10160 (1997)
In this paper Hamman compares the sublimation energies of Ice with
various functionals. (Although his claimed experimental value is a bit
suspect at 0.58eV. I thought is was 0.491).
Keith Refson
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