CCL: CCL #DFT16poll results are out



 Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi]
 On 10/17/2016 07:34 AM, Jim Kress jimkress35+/-gmail.com wrote:
 
 Sent to CCL by: "Jim Kress" [jimkress35%x%gmail.com]
 Marcel, Matthias, and Miquel;
 Great work as usual.  Thanks for doing this.  It is immensely helpful.
 
 
I would tend to disagree. What the poll tells you is a very limited picture. Democracy has no say on what is the truth... Especially when you can't vote for what you'd like to, but are presented with a choice between what are essentially bad and worse functionals.
 
The poll is on the popularity - *not* the accuracy - of OLD functionals, which is furthermore limited in its participants. For instance, the first division participants were
 LDA		1965
 BP86		1988
 PW91		1991
 B3PW91		1993
 B3LYP		1994
 PBE		1996 (PBE0 1999)
 B97-D		1997
 revPBE		1999
 RPBE		1999
 HSE		2003
 CAM-B3LYP	2004
 B2PLYP		2006
 LC-wPBE		2006
 B3LYP-D		2007?
 optB88-vdW	2007
 wB97X-D		2008
 M06-2X		2008
 M06		2008
 PWPB95-D3	2010
 
which I would say is really old. 13 out of 19 functionals are over 10 years old. What represents the state of the art, for instance, the wB97X-V, B97M-V and wB97M-V functionals, have not been included in the poll, even though they beat the crap out of basically anything on the list.
 
The poll seems to be centered on getting a picture of the functionals that people use. You could get a much better picture just by tabulating the number of citations to the articles describing these functionals.
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 Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
 susi.lehtola.:.alumni.helsinki.fi   Lawrence Berkeley National Laboratory
 http://www.helsinki.fi/~jzlehtol  USA
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