Subject: CCL:G:Comment on DFT & Hydrogen bonds

From: Keith Refson <[email-masked]>
Date: Thu, 25 Feb 1999 14:05:09 +0000 (GMT)

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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