From owner-chemistry@ccl.net Wed Oct 19 16:16:00 2016 From: "Daniel Morales Salazar danielmoralessalazar91|,|gmail.com" To: CCL Subject: CCL: CCL #DFT16poll results are out Message-Id: <-52433-161019140257-28367-d+ZdTwaTG3lMTXB8NZdTZg---server.ccl.net> X-Original-From: Daniel Morales Salazar Content-Type: multipart/alternative; boundary=001a113cf56407b416053f3b9ec6 Date: Wed, 19 Oct 2016 20:02:49 +0200 MIME-Version: 1.0 Sent to CCL by: Daniel Morales Salazar [danielmoralessalazar91]![gmail.com] --001a113cf56407b416053f3b9ec6 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 - =C3=85ngstr=C3=B6m 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]=3D[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=3D=3Dgmail.com{}ccl.net > [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com{}ccl.net] On Behalf Of = Susi > Lehtola susi.lehtola(-)alumni.helsinki.fi > Sent: Tuesday, October 18, 2016 2:41 PM > To: Kress, Jim > 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 includi= ng > 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 > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a113cf56407b416053f3b9ec6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear,

I also like the polls because they give me an idea of what m= ost scientists use and like, which may be a good first approach when it com= es to reliability (i.e as opposed to trying to re-theorize everything, or f= ail 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=C2=A0 and = go to the literature, compare the performance of specific, different functi= onals,=C2=A0 based on the problem I am trying to solve. For some of the sim= ple problems I currently tackle, I run a parent system with two or three di= fferent 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 w= ould like to hear some arguments for/against this.

Also, from=C2=A0 the comments of some members, I would also = add to the poll some of the newer functionals that may have been excluded s= o far, either from an availability perspective software-wise or from a pers= onal 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 Techn= ology

PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m La= boratory

Uppsala University

Box 523

SE-751 20 Uppsala

Sweden


On Oct 19, 2016 1= 7:44, "Jim Kress jimkress35|a|gmail.com" <owner-chemistry()ccl.net> wrote:

Sent to CCL by: "Jim Kress" [jimkress35]=3D[gmail.com]
Lehtola

You complained about the method.=C2=A0 Adding more functionals is the respo= nse to
which Marcel responded.=C2=A0 You have yet to provide your "better met= hodology".

Jim Kress

-----Original Message-----
> From: owner-chemistry+jimkress35=3D=3Dgmail.com{}ccl.net
[mailto:o= wner-chemistry+jimkress35=3D=3Dgmail.com{}ccl.net] On Behalf Of Susi
Lehtola susi.lehtola(-)alumni.helsinki.fi
Sent: Tuesday, October 18, 2016 2:41 PM
To: Kress, Jim=C2=A0 <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.=C2=A0 Otherwise your denigrating comments are unhelpful an= d 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 inclu= ding
old functionals.
--
-----------------------------------------------------------------= ------
Mr. Susi Lehtola, PhD=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Chemis= t Postdoctoral Fellow
susi.lehtola-$-alumni.helsinki.fi=C2=A0 =C2=A0Lawrence Berkeley Na= tional Laboratory
http://www.helsinki.fi/~jzlehtol=C2=A0 USA
-----------------------------------------------------------------= ------http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.<= wbr>net/spammers.txt


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