CCL: CCL #DFT16poll results are out
- From: Daniel Morales Salazar
<danielmoralessalazar91^^^gmail.com>
- Subject: CCL: CCL #DFT16poll results are out
- Date: Wed, 19 Oct 2016 20:02:49 +0200
Dear,
I also like the polls because they give me an idea of what most scientists
use and like, which may be a good first approach when it comes to
reliability (i.e as opposed to trying to re-theorize everything, or fail
under the biased opinion of a single author), albeit at the expense of
accuracy in some cases; however, that is when I use my intuition and go to
the literature, compare the performance of specific, different
functionals, based on the problem I am trying to solve. For some of the
simple problems I currently tackle, I run a parent system with two or three
different functionals to evaluate the reliability of the results.
Personally, I would give more credit to old functionals that "perform
well"
than to new ones that perform just as well as the older ones, and that
would be one thing I would change about the poll. I would like to hear some
arguments for/against this.
Also, from the comments of some members, I would also add to the poll some
of the newer functionals that may have been excluded so far, either from an
availability perspective software-wise or from a personal taste, but that
nevertheless should not effect the final purpose of a DFT poll.
Kindly,
Daniel Morales Salazar
Bachelor of Science in Chemistry, Georgia Institute of Technology
PhD student, Department of Chemistry - Ångström Laboratory
Uppsala University
Box 523
SE-751 20 Uppsala
Sweden
On Oct 19, 2016 17:44, "Jim Kress jimkress35|a|gmail.com" <
owner-chemistry()ccl.net> wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]=[gmail.com]
> Lehtola
>
> You complained about the method. Adding more functionals is the response
> to
> which Marcel responded. You have yet to provide your "better
methodology".
>
> Jim Kress
>
> -----Original Message-----
> > From: owner-chemistry+jimkress35==gmail.com{}ccl.net
> [mailto:owner-chemistry+jimkress35==gmail.com{}ccl.net] On Behalf Of Susi
> Lehtola susi.lehtola(-)alumni.helsinki.fi
> Sent: Tuesday, October 18, 2016 2:41 PM
> To: Kress, Jim <jimkress35{}gmail.com>
> Subject: CCL: CCL #DFT16poll results are out
>
>
> Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
> On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
> > If you have a better way of bringing order out of this chaos, then
> > provide it. Otherwise your denigrating comments are unhelpful and
> without
> merit.
>
> I guess you didn't read my messages. I have given two suggestions:
> include newer functionals and/or don't prescreen the poll by only including
> old functionals.
> --
> -----------------------------------------------------------------------
> Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow
> susi.lehtola-$-alumni.helsinki.fi Lawrence Berkeley National Laboratory
> http://www.helsinki.fi/~jzlehtol USA
> -----------------------------------------------------------------------ht
> tp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
>
>
> -= This is automatically added to each message by the mailing script =->
>
>