From owner-chemistry@ccl.net Tue May 6 08:45:00 2014 From: "Michel Petitjean petitjean.chiral-*-gmail.com" To: CCL Subject: CCL: Name of authors during review ...!!! Message-Id: <-50038-140506062201-6753-x0TUxWh/hTUqmZQJGMO1GQ()server.ccl.net> X-Original-From: Michel Petitjean Content-Type: text/plain; charset=UTF-8 Date: Tue, 6 May 2014 12:21:55 +0200 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral^gmail.com] About the difficulty for some young researchers to publish, please read below a funny part of my story. When I was a young academic researcher (end of the eighties), my director forbid me to write papers (yes indeed). My director was a very important people, and it was highly risky to submit papers without his permission. It even happened that one of my collegues in the lab had submitted alone, and the editor (it was an ACS journal) sent to review ...to our director. Possibly it was because the technical content was related to the past theories published by the director, and no other expert was willing to review. Then, at this time we had no internet, and it was even impossible to print papers because the printer available to most of us was in the computing center, and the rights to print were owned by the secretary of the director, who always checked that the director agreed for printing (there was a free printer working with the old 132 characters large listing paper with small holes on each side, inadequate for manuscripts). On the other hand, the mails (emails did not exist) were checked by a collaborator of the director, and it happened many times that the director decided that the mails should not be delivered to the recipient (proved and recognized). So: no permission to write papers, hard to print papers, hard to receive mails. At the same time, my activity was judged to be insufficient, although the director put my manuscripts and reports in a drawer, months and years passed and nothing happened, etc. I decided to submit alone, without any permission. At the beginning I requested to the old lady receiving all mails in the building that she retain my ones. She kindly accepted. Furher, I requested the editors to send mails at home, and they did. In the first paper I submitted alone, I thanked my director in the acknowledgements section, and the paper was accepted after minor+major corrections (two reviewers). Then I submitted alone to more journals, and most time I did not encounter difficulties. Sometimes I faced to rejection from chemistry journals but it was finally accepted in phys/maths journals (easily), in which I was totally unknown. At the beginning of the nineties, I had the reputation of being unable to write papers. But at the end nearly half of my papers were published without coauthors, and many times in journals far from my pirmary field (cheminformatics). Some of them are cited in my web site, you can check. The non funny part of my story is that I have been blacklisted in my lab, and I cannot get students to supervise during a long. In fact, I got only one during the twelve first years; nobody was willing to supervise him, but for local political reasons he had to be supervised, and it is why I was sollicitated. My conclusion is that, despite all drawbacks of the single blinded anonymous peer review system, it works and I am happy with it. An other point is that my work began to be known after I built my website (thanks to internet: it can be the worst thing, but also the best), then it happened that I was editor-in-chief of two journals. Please be sure, I sent to anonymous review all papers (with very few exceptions, e.g. paper out of scope), including those of the board members (even the honorary ones, despite that the publisher was unhappy): they corrected according to the reviewers requests, and they were happy because they understood that receiving reports is helpful (most time they are). One time I rejected a paper of the publisher (negative reports), he was unhappy but I did not care. Would a submitted manuscript be written by a Nobel or by an unknown young researcher, I would not care, both as a reviewer or as an editor: rules should apply to all. Best regards, Michel Petitjean MTi, INSERM UMR-S 973, University Paris 7, 35 rue Helene Brion, 75205 Paris Cedex 13, France. Phone: +331 5727 8434; Fax: +331 5727 8372 E-mail: petitjean.chiral(_)gmail.com (preferred), michel.petitjean(_)univ-paris-diderot.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html 2014-05-05 20:46 GMT+02:00 Sebastian Kozuch seb.kozuch/./gmail.com : > In spite of the fact that I enjoy these "soap opera" debates, since this > topic is out of the CCL objective I didn't want to comment. > However, I succumbed to the temptation. > I wanted to say that Igor is completely right. Yes, a lot of times it is > possible to recognize the reviewers, and in a double blind system it will be > easy to recognize the "principal investigator" (especially when sentences > like "in our previous work..." appear in the manuscript). However, that > works only for established, well known researchers (even in narrow fields > such as in computational chemistry). And since journal editors are (usually) > those established researchers, then it is clear why they find the double > blind system "laughable". But for rookies (like me), that is not really > funny. > Here are my reasons on why I like the double blind system: > > 1) I don't want to be frightened by big names. If I have to review a paper > of a Nobel laureate, I will be completely inhibited to make corrections just > by reading his/her name. That's not fair. > 2) If the paper comes from some unpronounceable unknown authors from a third > word country, I don't want my prejudice to affect my judgement (and let's > not deceive ourselves, we do prejudge). That's even more unfair than point > 1. For the same reason, I don't want to know the institutions or the > countries from where the paper was submitted. > 3) If I am the author of a paper I want the same chance of that paper to be > published in a high level journal no matter if I am accompanied or not by a > top ranking researcher. We only care about the scientific merits of the > paper and not about the authors, right? > 4) Even if we can easily recognize the authors, the principle still stands. > We won't be completely sure of the full list of authors. Plus, there is the > philosophical science stand that we should only care about facts and not > about authorities. Yes, it may be sometimes "laughable", but even in those > cases it is formally right. > > Let's not fall into the ugly Matthew effect: > "For whoever has will be given more, and they will have an abundance. > Whoever does not have, even what they have will be taken from them." > (Matthew 25:29) > > Best, > Sebastian > From owner-chemistry@ccl.net Tue May 6 14:50:00 2014 From: "Yavuz Dede dede###gazi.edu.tr" To: CCL Subject: CCL: ChemPhysChem: warning Message-Id: <-50039-140506135136-7839-nI48yTErbUYtcbcbbuPJcQ%server.ccl.net> X-Original-From: Yavuz Dede Content-Type: multipart/alternative; boundary="------------090902030605040504000005" Date: Tue, 06 May 2014 20:51:10 +0300 MIME-Version: 1.0 Sent to CCL by: Yavuz Dede [dede%a%gazi.edu.tr] This is a multi-part message in MIME format. --------------090902030605040504000005 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Hi, Am I alone in very much wondering the DOI of this paper? I want to read it and kindly ask Demetra to let us know the paper. Best, Yavuz On 05.05.2014 20:54, Demetra Dimetrodon dpfiz^^hotmail.com wrote: > Sent to CCL by: "Demetra Dimetrodon" [dpfiz]=[hotmail.com] > We've come to the conclusion therefore that > two months is not long to wait for an article to be returned back > to the author without being reviewed, and where the author was not > informed of any difficulty in getting reviewers so that they could back out earlier. > > Strange that the journal it was subsequently sent to, in exactly the same form, > with the same referee > suggestions, had absolutely no trouble finding reviewers fairly quickly. Nor the > one beforehand, in which one reviewer made excessive demands, but that's a > different story. > > I am not implying that full-time editors are corrupt in any way. I just said > that it could be harder to hold them accountable to the scientific community. This > is just an opinion. There is another side I'm sure, such as that they are more > devoted to their job. > > Because in this situation, I suspected that there could be misconduct, > particularly since the Chairmen of the Editorial Board did not reply to my > complaint, I decided to air out my concerns in public to see whether others have > had similar experiences. > > If this is ok with the majority, then I hold my hands up in disbelief. > > DD > > > >> "Wolfram Koch w.koch:_:gdch.de" wrote: >> >> Sent to CCL by: "Wolfram Koch" [w.koch[]gdch.de] >> Dear CCL readers, >> >> I am Wolfram Koch and I am the Executive Director the Gesellschaft > Deutscher Chemiker (GDCh), the German Chemical Society. The GDCh is part of > ChemPubSoc Europe, the consortium of 16 European chemical societies which > owns a number of prestigious chemistry journals, including ChemPhysChem. In > my previous life as a practicing scientist I also happened to be a computational > chemist. Some of you might remember my book A Chemists Guide to DFT, which > I wrote with my former co-worker M. Holthausen a number of years ago. >> The reason why, after many years, I come back to the CCL is the message >> from last Saturday by "Demetra Dimetrodon" and the accusations she raises > against the editor-in-chief of our journal ChemPhysChem. Her allegations deeply > upset me and I feel obliged to set the record straight: >> First, the article in question was indeed sent out for review, but unfortunately > the reviewers did not respond (I have seen the documentation). Second, the > behavior of the editor-in-chief was not totally out of line but fully adequate and > finds my approval. Third, the correspondence by the editor was certainly not > extremely rude and condescending but rather polite and appropriate (but you > should see the authors letters!). Fourth, it is true that the editor is not an active > scientist anymore but works as a full time editor with the publisher. We use this > model with great success for all our journals, including Angewandte Chemie. I > strongly reject the imputations that such editors lack the scientific integrity > needed for this responsible job and that they are likely to be manipulated. This is > outrageous! By the way, all editors-in-chief of our journals, including of course > ChemPhysChems, have to approved by the owner societies and need a proven > record of a successful scientific career. >> Let me re-iterate, the co-owners of ChemPhysChem are respected chemical > societies. Our aim is to produce high-quality journals with which we serve the > chemical community and fulfill our statutory task of dissemination of research > findings. The accusations brought up by Demetra Dimetrodon are simply > pointless and inappropriate. >> To conclude, there was definitely nothing sinister behind the decision to reject > the ms. While I understand the frustration of an author whose paper gets > rejected, this must not lead to personal and fully unjustified accusations which, > to make it even worse, are made public to a greater audience. Such a behavior > poisons the relationship between the various players in the publication process > and should not be tolerated by our scientific community. >> Best regards >> >> Wolfram >> >> Prof. Dr. Wolfram Koch >> Geschftsfhrer / Executive Director >> Gesellschaft Deutscher Chemiker / German Chemical Society >> Varrentrappstr. 40-42 >> 60486 Frankfurt am Main >> Tel.: +49 (0)69 7917 320 >> Fax : +49 (0)69 7917 1320 >> w.koch _ gdch.de >> www.gdch.de (English: www.gdch.de/home.html)> > > --------------090902030605040504000005 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit Hi,
Am I alone in very much wondering the DOI of this paper? I want to read it and kindly ask Demetra to let us know the paper.

Best,
Yavuz
On 05.05.2014 20:54, Demetra Dimetrodon dpfiz^^hotmail.com wrote:
Sent to CCL by: "Demetra  Dimetrodon" [dpfiz]=[hotmail.com]
We've come to the conclusion therefore that
 two months is not long to wait for an article to be returned back
to the author without being reviewed, and where the author was not
informed of any difficulty in getting reviewers so that they could back out earlier. 

Strange that the journal it was subsequently sent to, in exactly the same form, 
with the same referee
suggestions, had absolutely no trouble finding reviewers fairly quickly. Nor the 
one beforehand, in which one reviewer made excessive demands, but that's a 
different story. 

I am not implying that full-time editors are corrupt in any way. I just said
that it could be harder to hold them accountable to the scientific community. This 
is just an opinion. There is another side I'm sure, such as that they are more 
devoted to their job.

Because in this situation, I suspected that there could be misconduct, 
particularly since the Chairmen of the Editorial Board did not reply to my 
complaint, I decided to air out my concerns in public to see whether others have 
had similar experiences.

If this is ok with the majority, then I hold my hands up in disbelief.

DD




"Wolfram Koch w.koch:_:gdch.de"  wrote:

Sent to CCL by: "Wolfram  Koch" [w.koch[]gdch.de]
Dear CCL readers,

I am Wolfram Koch and I am the Executive Director the Gesellschaft 

Deutscher Chemiker (GDCh), the German Chemical Society. The GDCh is part of 
ChemPubSoc Europe, the consortium of 16 European chemical societies which 
owns a number of prestigious chemistry journals, including ChemPhysChem. In 
my previous life as a practicing scientist I also happened to be a computational 
chemist. Some of you might remember my book A Chemists Guide to DFT, which 
I wrote with my former co-worker M. Holthausen a number of years ago.

The reason why, after many years, I come back to the CCL is the message 
> from last Saturday by "Demetra  Dimetrodon" and the accusations she raises 

against the editor-in-chief of our journal ChemPhysChem. Her allegations deeply 
upset me and I feel obliged to set the record straight: 

First, the article in question was indeed sent out for review, but unfortunately 

the reviewers did not respond (I have seen the documentation). Second, the 
behavior of the editor-in-chief was not totally out of line but fully adequate and 
finds my approval. Third, the correspondence by the editor was certainly not 
extremely rude and condescending but rather polite and appropriate (but you 
should see the authors letters!). Fourth, it is true that the editor is not an active 
scientist anymore but works as a full time editor with the publisher. We use this 
model with great success for all our journals, including Angewandte Chemie. I 
strongly reject the imputations that such editors lack the scientific integrity 
needed for this responsible job and that they are likely to be manipulated. This is 
outrageous! By the way, all editors-in-chief of our journals, including of course 
ChemPhysChems, have to approved by the owner societies and need a proven 
record of a successful scientific career. 

Let me re-iterate, the co-owners of ChemPhysChem are respected chemical 

societies. Our aim is to produce high-quality journals with which we serve the 
chemical community and fulfill our statutory task of dissemination of research 
findings. The accusations brought up by Demetra  Dimetrodon are simply 
pointless and inappropriate.

To conclude, there was definitely nothing sinister behind the decision to reject 

the ms. While I understand the frustration of an author whose paper gets 
rejected, this must not lead to personal and fully unjustified accusations which, 
to make it even worse, are made public to a greater audience. Such a behavior 
poisons the relationship between the various players in the publication process 
and should not be tolerated by our scientific community.

Best regards

Wolfram

Prof. Dr. Wolfram Koch
Geschftsfhrer / Executive Director
Gesellschaft Deutscher Chemiker / German Chemical Society
Varrentrappstr. 40-42
60486 Frankfurt am Main
Tel.: +49 (0)69 7917 320
Fax : +49 (0)69 7917 1320
w.koch _ gdch.de
www.gdch.de (English: www.gdch.de/home.html)



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--------------090902030605040504000005-- From owner-chemistry@ccl.net Tue May 6 16:15:01 2014 From: "Wirawan Purwanto wirawan0]_[yahoo.com" To: CCL Subject: CCL: Spin-orbit ab initio quantum chemistry package Message-Id: <-50040-140506161343-2789-8oqEYmGx5m+dHoT3oiwV9Q~!~server.ccl.net> X-Original-From: Wirawan Purwanto Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 6 May 2014 13:10:13 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Wirawan Purwanto [wirawan0-.-yahoo.com] Hi, I have a general question. Which ab initio quantum chemistry packages support spin-orbit (SO) interaction from the ground up (i.e. not done as a post-processing after the calculation)? I am interested in packages that does HF, MP2, CCSD(T), and/or CASSCF, etc.  Not so much along the DFT line. Also, which package supports SO (two-component) pseudopotentials like that published in Chem. Phys. 311, 227-244 (2005) by Figgen et al? Thanks, Wirawan Purwanto From owner-chemistry@ccl.net Tue May 6 17:56:00 2014 From: "Robert Molt r.molt.chemical.physics|gmail.com" To: CCL Subject: CCL: Spin-orbit ab initio quantum chemistry package Message-Id: <-50041-140506175159-15955-ZDfCGHKfKMaFXEGddkFELQ,server.ccl.net> X-Original-From: Robert Molt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 06 May 2014 17:51:50 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics]*[gmail.com] GAMESS, ACES2, ACES3, Molcas, PSI, CFour, NWChem.... Dr. Robert Molt Jr., Ph.D. r.molt.chemical.physics]_[gmail.com Nigel Richards Research Group Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202 On 5/6/14 4:10 PM, Wirawan Purwanto wirawan0]_[yahoo.com wrote: > Sent to CCL by: Wirawan Purwanto [wirawan0-.-yahoo.com] > Hi, > > I have a general question. Which ab initio quantum chemistry packages support spin-orbit (SO) interaction from the ground up (i.e. not done as a post-processing after the calculation)? I am interested in packages that does HF, MP2, CCSD(T), and/or CASSCF, etc. Not so much along the DFT line. Also, which package supports SO (two-component) pseudopotentials like that published in Chem. Phys. 311, 227-244 (2005) by Figgen et al? > > Thanks, > Wirawan Purwanto> > From owner-chemistry@ccl.net Tue May 6 18:31:00 2014 From: "Kirk Peterson kipeters!A!wsu.edu" To: CCL Subject: CCL: Spin-orbit ab initio quantum chemistry package Message-Id: <-50042-140506175630-16275-aNtca1aanmyfriURJUlwgA###server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 6 May 2014 14:56:22 -0700 Mime-Version: 1.0 (Mac OS X Mail 7.2 \(1874\)) Sent to CCL by: Kirk Peterson [kipeters##wsu.edu] Dear Wirawan, check out the DIRAC package: http://www.diracprogram.org best regards, -Kirk On May 6, 2014, at 1:10 PM, Wirawan Purwanto wirawan0]_[yahoo.com wrote: > > Sent to CCL by: Wirawan Purwanto [wirawan0-.-yahoo.com] > Hi, > > I have a general question. Which ab initio quantum chemistry packages support spin-orbit (SO) interaction from the ground up (i.e. not done as a post-processing after the calculation)? I am interested in packages that does HF, MP2, CCSD(T), and/or CASSCF, etc. Not so much along the DFT line. Also, which package supports SO (two-component) pseudopotentials like that published in Chem. Phys. 311, 227-244 (2005) by Figgen et al? > > Thanks, > Wirawan Purwanto> >