From owner-chemistry@ccl.net Wed Jul 25 05:35:01 2018 From: "Grigoriy Zhurko reg_zhurko.*|*.chemcraftprog.com" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53405-180725051319-14389-hn6Mm5GcMEgzcs3TqPSQBQ*|*server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 25 Jul 2018 12:15:13 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com] Hello, > Look for Prof. Marcel Swart at ICREA. The 2017 results: > I have used the Marcel Swart poll, but I simply don't know how to cite it in my publication. Did mr Swart ever publish his results in a reviewed journal? As far as I understand, citing a website is a bad form for a serious journal. Grigoriy Zhurko. https://chemcraftprog.com/ From owner-chemistry@ccl.net Wed Jul 25 06:53:01 2018 From: "Susi Lehtola susi.lehtola ~ alumni.helsinki.fi" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53406-180725064934-21991-y/sD6ZiZcop3lxzTktZn8g _ server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 25 Jul 2018 13:49:19 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola/./alumni.helsinki.fi] On 07/25/2018 11:15 AM, Grigoriy Zhurko reg_zhurko.,.chemcraftprog.com wrote: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com] > Hello, > >> Look for Prof. Marcel Swart at ICREA. The 2017 results: > >> > > I have used the Marcel Swart poll, but I simply don't know how to > cite it in my publication. Did mr Swart ever publish his results in a > reviewed journal? As far as I understand, citing a website is a bad > form for a serious journal. As has been discussed before on the forum, popularity may not correlate with accuracy. You should choose the functional by comparison with ab initio calculations, or rely on a literature benchmarks and reviews, such as the one by Mardirossian and Head-Gordon that was already suggested by J C Womack. Also, a very good rule of thumb is not to trust a result from a single dft functional: you should compare the results of at least a few different functionals, e.g. a few pure ones and a few hybrid ones. If the results are similar, then you can trust DFT for your application. However, if the results differ significantly, then it's likely that DFT has fundamental problems for your system. -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola,alumni.helsinki.fi University of Helsinki http://www.helsinki.fi/~jzlehtol Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola,alumni.helsinki.fi Helsingin yliopisto http://www.helsinki.fi/~jzlehtol ------------------------------------------------------------------ From owner-chemistry@ccl.net Wed Jul 25 08:31:00 2018 From: "Marcel Swart marcel.swart*o*icrea.cat" To: CCL Subject: CCL: DFT Popularity Poll citation Message-Id: <-53407-180725082838-21515-EOhzIwaPbd+YgeBPd5zwhQ-*-server.ccl.net> X-Original-From: "Marcel Swart" Date: Wed, 25 Jul 2018 08:28:36 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart^^icrea.cat] Hello, no, Marcel Swart has never published it in a journal. However, there is a Nature Chemistry blog on 5 years polling: Five years of polling the computational chemistry community http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational-chemistry- community.html Any journal allows to cite this. See e.g. p. 320 of the ACS Style Guide: https://pubs.acs.org/doi/pdf/10.1021/bk-2006-STYG.ch014 >>Look for Prof. Marcel Swart at ICREA. The 2017 results: >> >> I have used the Marcel Swart poll, but I simply don't know how to cite it in my publication. Did mr Swart ever publish his results in a reviewed journal? As far as I understand, citing a website is a bad form for a serious journal. >>Grigoriy Zhurko. Marcel Swart From owner-chemistry@ccl.net Wed Jul 25 09:06:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor_+_fluor.quimica.uniovi.es" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53408-180725083813-24993-swUq+1V+wzO9z4phWCkOMg:-:server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 25 Jul 2018 14:38:06 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]![fluor.quimica.uniovi.es] * Grigoriy Zhurko reg_zhurko.**.chemcraftprog.com [2018-07-25 12:15:13 +0400]: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com] > Hello, > > > Look for Prof. Marcel Swart at ICREA. The 2017 results: > > > > > I have used the Marcel Swart poll, but I simply don't know how to cite it in my publication. Did mr Swart ever publish his results in a reviewed journal? As far as I understand, citing a website is a bad form for a serious journal. Grigory, I've just sent your question to Marcel. He must know what is the best answer to your problem. Personally I would send the poll each year to a journal, possibly with a statistical comparison between successive polls, but ... Cheers, Víctor Luaña -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Wed Jul 25 09:41:01 2018 From: "Robert Molt r.molt.chemical.physics:-:gmail.com" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53409-180725080748-14358-COmjWFLZ3IKrUuLc0CO1gw]~[server.ccl.net> X-Original-From: Robert Molt Content-Language: en-US Content-Type: multipart/alternative; boundary="------------64F37B08455F741EFCDE8760" Date: Wed, 25 Jul 2018 08:07:38 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics^gmail.com] This is a multi-part message in MIME format. --------------64F37B08455F741EFCDE8760 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit It's not just bad form for a journal, it is *not *a legitimate justification for using a KS-DFT functional. A popularity contest is not science. Why would you cite a popularity contest instead of scientific evidence? Is a popularity contest more valuable than empirical evidence published in countless review articles one can easily google? Cite the original articles in which a scientist worked very hard to develop the functional. Cite review articles that comparatively examine KS-DFT theory, including functionals. Cite articles which examine empirical benchmarking of functionals. On 7/25/18 4:15 AM, Grigoriy Zhurko reg_zhurko..]~[..chemcraftprog.com wrote: > Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com] > Hello, > >> Look for Prof. Marcel Swart at ICREA. The 2017 results: >> > I have used the Marcel Swart poll, but I simply don't know how to cite it in my publication. Did mr Swart ever publish his results in a reviewed journal? As far as I understand, citing a website is a bad form for a serious journal. > > Grigoriy Zhurko. > https://chemcraftprog.com/> > -- Dr. Robert Molt Jr. r.molt.chemical.physics.]~[.gmail.com --------------64F37B08455F741EFCDE8760 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit

It's not just bad form for a journal, it is not a legitimate justification for using a KS-DFT functional. A popularity contest is not science. Why would you cite a popularity contest instead of scientific evidence? Is a popularity contest more valuable than empirical evidence published in countless review articles one can easily google?

Cite the original articles in which a scientist worked very hard to develop the functional. Cite review articles that comparatively examine KS-DFT theory, including functionals. Cite articles which examine empirical benchmarking of functionals.

On 7/25/18 4:15 AM, Grigoriy Zhurko reg_zhurko..]~[..chemcraftprog.com wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com]
  Hello,

Look for Prof. Marcel Swart at ICREA. The 2017 results:

<http://marcelswart.eu/dft-poll/2017.html#start>

  I have used the Marcel Swart poll, but I simply don't know how to cite it in my publication. Did mr Swart ever publish his results in a reviewed journal? As far as I understand, citing a website is a bad form for a serious journal.

Grigoriy Zhurko.
https://chemcraftprog.com/CHEMISTRY.]~[.ccl.net or use:
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--------------64F37B08455F741EFCDE8760-- From owner-chemistry@ccl.net Wed Jul 25 10:16:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor]^[fluor.quimica.uniovi.es" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53410-180725085201-29647-8PT+BPRNHDBhRLgHHFbzHA[a]server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 25 Jul 2018 14:51:53 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor[]fluor.quimica.uniovi.es] * Susi Lehtola susi.lehtola ~ alumni.helsinki.fi [2018-07-25 13:49:19 +0300]: > > Sent to CCL by: Susi Lehtola [susi.lehtola/./alumni.helsinki.fi] > On 07/25/2018 11:15 AM, Grigoriy Zhurko reg_zhurko.%a%.chemcraftprog.com > wrote: > > > >Sent to CCL by: Grigoriy Zhurko [reg_zhurko-*-chemcraftprog.com] Hello, > > > >>Look for Prof. Marcel Swart at ICREA. The 2017 results: > > > >> > > > >I have used the Marcel Swart poll, but I simply don't know how to > >cite it in my publication. Did mr Swart ever publish his results in a > >reviewed journal? As far as I understand, citing a website is a bad > >form for a serious journal. > > As has been discussed before on the forum, popularity may not correlate with > accuracy. You should choose the functional by comparison with ab initio > calculations, or rely on a literature benchmarks and reviews, such as the > one by Mardirossian and Head-Gordon that was already suggested by J C > Womack. > > Also, a very good rule of thumb is not to trust a result from a single dft > functional: you should compare the results of at least a few different > functionals, e.g. a few pure ones and a few hybrid ones. If the results are > similar, then you can trust DFT for your application. However, if the > results differ significantly, then it's likely that DFT has fundamental > problems for your system. This is perhaps the best abstract on the subject that I have ever read. I must ask Mr. Susi Lethola for permission to include this paragraph in the book in which I am working right now. I accept pools are ueseful. but not a substitute for hard statistical comparisons. An inocent question arrives to relevant answers, imho, Víctor Luaña -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Wed Jul 25 10:51:00 2018 From: "Wendy A Warr wendy%warr.com" To: CCL Subject: CCL: Latest ACS meeting report Message-Id: <-53411-180725094429-9348-5UfS8OGDz212o8si79JLbA[]server.ccl.net> X-Original-From: "Wendy A Warr" Date: Wed, 25 Jul 2018 09:44:26 -0400 Sent to CCL by: "Wendy A Warr" [wendy]=[warr.com] Chemical Information and Computation 2018, Number One. 255th ACS National Meeting and Exposition, New Orleans, LA, March 18-22, 2018 We are pleased to announce the publication of our 51st report in this series. It starts with the usual news section covering people, awards, and industry news, and recent developments at over 60 organizations in the computational chemistry, cheminformatics, chemical information, and publishing markets. It also has detailed transcripts of technical presentations in ACS symposia on: drug discovery and design sharing chemical structures workflows and cheminformatics, and the information legacy of the late Dr. Eugene Garfield, with talks on the current state of the art in bibliometrics and altmetrics, chemical databases and searching, chemical text mining, and novelty in science. Appendices include a report on the ChemAxon European User Meeting (March 2018), plus the three posters which won the CINF scholarship for scientific excellence in New Orleans, and eight other cheminformatics and drug discovery posters. Order forms at http://www.warr.com. Contents list at http://warr.com/morepubs.html. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England From owner-chemistry@ccl.net Wed Jul 25 12:00:00 2018 From: "Grigoriy Zhurko reg_zhurko#%#chemcraftprog.com" To: CCL Subject: CCL: DFT Popularity Poll citation Message-Id: <-53412-180725110551-13324-Di1I+8Anm2/SXI9YQDucXw{:}server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 25 Jul 2018 18:07:53 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko.:.chemcraftprog.com] Hello, > no, Marcel Swart has never published it in a journal. However, > there is a Nature Chemistry blog on 5 years > polling: > Five years of polling the computational chemistry community > http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational-chemistry- > community.html > Any journal allows to cite this. See e.g. p. 320 of the ACS Style Guide: > https://pubs.acs.org/doi/pdf/10.1021/bk-2006-STYG.ch014 Ok, and what is the exact reference (should it include your name, etc)? Grigoriy Zhurko. https://chemcraftprog.com/ From owner-chemistry@ccl.net Wed Jul 25 12:34:00 2018 From: "Marcel Swart marcel.swart|-|icrea.cat" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53413-180725120458-25284-lmTWnpBHX8YoEcsCo37TKQ_-_server.ccl.net> X-Original-From: "Marcel Swart" Date: Wed, 25 Jul 2018 12:04:54 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart+/-icrea.cat] Yes, totally agree that the original papers should be cited, and the relevant reviews/perspectives/etc. (which you can find on the DFT Poll pages: http://www.marcelswart.eu/dft-poll/reviews.html#start; I noticed that I had not yet added the Truhlar Chemical Science paper: http://dx.doi.org/10.1039/C6SC00705H, which will be added today). But, why not cite the DFT Poll? As John Perdew says: The DFT popularity poll is somewhat like citation analysis: It measures (but in a different way) how well a functional has been received by a set of readers and users. There are many reasons why some functionals are received better than others: accuracy, reliability, wide applicability, computational efficiency, well-founded construction, availability in standard codes, reputation of the functional and its authors, historical priority, novelty, and even hype. The poll has to be seen as measuring all these things, and perhaps more. To the extent that the polled scientists use rational criteria, the results of the poll can point other scientists toward good or interesting functionals http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational- chemistry-community.html Marcel On 25 Jul 2018, at 14:07, Robert Molt r.molt.chemical.physics:-:gmail.com wrote: It's not just bad form for a journal, it is not a legitimate justification for using a KS-DFT functional. A popularity contest is not science. Why would you cite a popularity contest instead of scientific evidence? Is a popularity contest more valuable than empirical evidence published in countless review articles one can easily google? Cite the original articles in which a scientist worked very hard to develop the functional. Cite review articles that comparatively examine KS-DFT theory, including functionals. Cite articles which examine empirical benchmarking of functionals. From owner-chemistry@ccl.net Wed Jul 25 16:07:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor#fluor.quimica.uniovi.es" To: CCL Subject: CCL: DFT Popularity Poll citation Message-Id: <-53414-180725140836-3198-/SMjwJ4CcEoJPte3bWUX3Q__server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 25 Jul 2018 20:08:26 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor^-^fluor.quimica.uniovi.es] * Grigoriy Zhurko reg_zhurko#%#chemcraftprog.com [2018-07-25 18:07:53 +0400]: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko.:.chemcraftprog.com] > Hello, > > > no, Marcel Swart has never published it in a journal. However, > > there is a Nature Chemistry blog on 5 years > > polling: > > > Five years of polling the computational chemistry community > > http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational-chemistry- > > community.html > > > Any journal allows to cite this. See e.g. p. 320 of the ACS Style Guide: > > https://pubs.acs.org/doi/pdf/10.1021/bk-2006-STYG.ch014 > > Ok, and what is the exact reference (should it include your name, etc)? > > > Grigoriy Zhurko. > https://chemcraftprog.com/ |misc{DFT-poll-2014, author= {Marcel Swart and Matthias Bickelhaupt and Miquel Duran}, title= {Five years of polling the computational chemistry community}, year= {2014}, date= {06 Nov 2014 | 13:30 BST | Posted by Gavin Armstron}, howpublished= {blog: NATURE CHEMISTRY | THE SCEPTICAL CHYMIST}, url= {http://blogs.nature.com/thescepticalchymist/2014/11/five-years-of-polling-the-computational-chemistry-community.html}, } It is a blog entry, not exactly an article, but I think it is citable. I have created the entry in bibtex, but you can adapt or correct any mistake. Look, however some relevant opinions: Gustavo Scuseria: â€œI am not in favor or against the poll. It is interesting though that we need a contest to determine what is popular and useful. A cacophony of functionals have mushroomed in recent years, and I am very much afraid that uncontrolled approximations and rampant empiricism have taken over DFTâ€. John Perdew: â€œThe DFT popularity poll is somewhat like citation analysis: It measures (but in a different way) how well a functional has been received by a set of readers and users. There are many reasons why some functionals are received better than others: accuracy, reliability, wide applicability, computational efficiency, well-founded construction, availability in standard codes, reputation of the functional and its authors, historical priority, novelty, and even hype. The poll has to be seen as measuring all these things, and perhaps more. To the extent that the polled scientists use rational criteria, the results of the poll can point other scientists toward good or interesting functionalsâ€. Steven Bachrach: â€œPlease feel free to quote me from the Wiley Interdisciplinary Reviews article [â€œIt would be nice if we could somehow again reach some consensus regarding a uniform standard computational method that experts and non-experts could rely upon for most situations. A challenge I make here to the computational community is to try to reach an accord on establishing a standard methodology. Perhaps a conference could be called where leaders propose their best methods and after discussion, a vote yields a recommendation for the greater user communityâ€] and from CCL [â€œI also think the poll has value in discerning trends, especially new functionals to appear on the list and ones that have fallen down or offâ€]. I think that the position of Susi Lethola is particularly relevant: You can compare two or three functionals to check the sensibility of your property to the xc part of the recipe. Nothing truly different from the usual test of checking basis sets. I hope that this can be useful, VÃctor LuaÃ±a -- . . One should not treat others in ways that one would not like / `' \ to be treated /(o)(o)\ (Golden rule of ethics) /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.VÃctor LuaÃ±a, in silico chemist & prof. ! and owner of his silences. ! Departamento de QuÃmica FÃsica y AnalÃtica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Wed Jul 25 20:18:01 2018 From: "Mezei, Mihaly mihaly.mezei ~ mssm.edu" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53415-180725194407-8111-m8lXXb/GjNTeJzAkirBL3w^server.ccl.net> X-Original-From: "Mezei, Mihaly" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 25 Jul 2018 23:43:58 +0000 MIME-Version: 1.0 Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei||mssm.edu] > On Jul 25, 2018, at 4:36 PM, Mezei, Mihaly wrote: > > I agree with Robert Molt. Statistical results have to be based on well-defined distribution and it is not the case for such poll. It is biased by what/which fraction of practicioners participate and what were their criteria (accuracy? availability? ease of use?). The same way a paper using incorrect/inappropriate statistical tests is likely to be (or should be) rejected, papers using a poll to justify a choice should suffer the same fate. > > Mihaly Mezei > Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai > Voice: (212) 659-5475. Fax: (212) 849-2456 > WWW (MSSM home): http://icahn.mssm.edu/profiles/mihaly-mezei > WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei > > On Jul 25, 2018, at 12:52 PM, Robert Molt r.molt.chemical.physics:-:gmail.com

> wrote: > > > It's not just bad form for a journal, it is not a legitimate justification for using a KS-DFT functional. A popularity contest is not science. Why would you cite a popularity contest instead of scientific evidence? Is a popularity contest more valuable than empirical evidence published in countless review articles one can easily google? > > Cite the original articles in which a scientist worked very hard to develop the functional. Cite review articles that comparatively examine KS-DFT theory, including functionals. Cite articles which examine empirical benchmarking of functionals. > From owner-chemistry@ccl.net Wed Jul 25 23:44:01 2018 From: "Andrew Scott Rosen rosen:+:u.northwestern.edu" To: CCL Subject: CCL:G: Mixed Gaussian and plane-wave DFT Message-Id: <-53416-180725234257-23258-8yhTLioUIQ5JiRDvUWXKqQ|a|server.ccl.net> X-Original-From: "Andrew Scott Rosen" Date: Wed, 25 Jul 2018 23:42:55 -0400 Sent to CCL by: "Andrew Scott Rosen" [rosen]*[u.northwestern.edu] Dear compchem listserv, Does anyone here have familiarity with the mixed Gaussian and plane-wave (i.e. GPW) approach used in CP2K for periodic DFT? If so, what are the limitations of the GPW method in CP2K compared to periodic DFT codes that just use plane-waves, such as VASP? Are there any? Andrew