Dr = Laurence Cuffe

To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47425-120820124547-4464-7q4kQbJAoDVmMy33BG3Rng . server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary733013454811343463" Date: Mon, 20 Aug 2012 18:45:33 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti/./gmx.com] --========GMXBoundary733013454811343463 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Laurence and Sebastian, if it was solely "junk" it wouldn't generate so many postings and reactions. Evidently it is a part of the CCL ring as well, otherwise the admin would just block it. Sincerely, Sergio "Junk" Manzetti ----- Original Message ----- > From: Laurence cuffe cuffe|-|mac.com Sent: 08/20/12 05:40 PM To: Manzetti, Sergio Subject: CCL: On "defending" and "opposing" science On 20 Aug 2012, at 11:16, Sebastian Kozuch kozuchs(0)http://yahoo.com wrote: Indeed very interesting discussions came on the "defending" and "opposing" science issue. My question is: Is CCL the right forum for this debate? If the answer is yes, then we'll have to be aware that there are thousands of other different debates about general science awaiting, and that may fill our mail accounts (I can easily propose a list of topics). If the answer is no, then we should stick to computational chemistry, the real raison d'etre of the list. I am not answering my question; just making an objective observation. Best, Sebastian Much as I would like to plunge into this debate, I have been resisting, as I am unsure that this is the correct forum. When I first joined the CCL the tradition seemed to be that a user would ask a question, other users would reply directly to that user, and in due course, after a couple of days or a week or so, the user would finally distribute a summary of the replies received to the list. This cut down on traffic, as it meant that if there was a topic which did not interest you there were precisely two emails which you had to dump in your junk bin. All the best Dr Laurence Cuffe --========GMXBoundary733013454811343463 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Laurence= and Sebastian, if it was solely "junk" it wouldn't generate so many postin= gs and reactions. Evidently it is a part of the CCL ring as well, otherwise= the admin would just block it.
=20
=20 Sincerely,
=20
=20 Sergio "Junk" Manzetti
=20
=20
=20
=20
=20 =C2=A0
=20
=20
=20 ----- = Original Message -----
=20
=20 From: = Laurence cuffe cuffe|-|mac.com
=20
=20 Sent: = 08/20/12 05:40 PM
=20
=20 To: Ma= nzetti, Sergio
=20
=20 Subjec= t: CCL: On "defending" and "opposing" science
=20
=20
=20
=20
=20
=20 On 20 Aug 2012, at 11:16, Sebastian Kozuch kozuchs(0)yahoo.com wrote:
=20
=20
=20
=20
=20
=20 Indeed very interesting discussions came on the "defending" an= d "opposing" science issue.
=20
=20 My question is: Is CCL the right forum for this debate?=
=20
=20 If the answer is yes, then we'll have to be aware that there a= re thousands of other different debates about general science awaiting, and= that may fill our mail accounts (I can easily propose a list of topi= cs). If the answer is no, then we should stick to computational chemistry, = the real raison d'etre of the list.
=20
=20 I am not answering my question; just making an objective obser= vation.
=20
=20 =C2=A0
=20
=20 Best,
=20
=20 Sebastian
=20
=20
=20
=20 Much as I would like to plunge into this debate, I have been resisting, = as I am unsure that this is the correct forum.
=20
=20 When I first joined the CCL the tradition seemed to be that a user would= ask a question, other users would reply directly to that user, and in due = course, after a couple of days or a week or so, the user would finally dist= ribute a summary of the replies received to the list. This cut down on traf= fic, as it meant that if there was a topic which did not interest you there= were precisely two emails which you had to dump in your junk bin.
=20
=20 =C2=A0
=20
=20 All the best
=20
=20 =C2=A0
=20
=20 Dr Laurence Cuffe
=20
=20
=20
=20 =C2=A0
=20
=20
=20
=20
=20
=20
=20 =C2=A0
=20 --========GMXBoundary733013454811343463-- From owner-chemistry@ccl.net Mon Aug 20 14:22:00 2012 From: "Amy Austin amy_jean_austin#%#yahoo.com" To: CCL Subject: CCL:G: Polarization functions for C O N H atoms Message-Id: <-47426-120820102258-11205-IwDv8R3jC22/Vo+1+94eMg---server.ccl.net> X-Original-From: Amy Austin Content-Type: multipart/alternative; boundary="752418115-656962770-1345472572=:43731" Date: Mon, 20 Aug 2012 07:22:52 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Amy Austin [amy_jean_austin:_:yahoo.com] --752418115-656962770-1345472572=:43731 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable I would use=C2=A0Dunning=E2=80=99s correlation consistent basis sets (cc-VX= Z, X=3DD,T,Q,5,6 depending on what you can afford in CPU time) which includ= e polarization by definition. You could also use the aug prefix to add diff= use functions if you wish.=0A=C2=A0=0ABest,=0A=C2=A0=0AAmy=0A=0AFrom: Sergi= o Manzetti sergio.manzetti|gmx.com =0ATo: "Austin,= Amy J " =0ASent: Monday, August 20, 20= 12 8:51 AM=0ASubject: CCL:G: Polarization functions for C O N H atoms=0A=0A= =0ADear CCLrs,=0A=0AI want to add polarization functions to the 6-311**G ba= sis set in a G03 run with the following atoms:=20=0D=0D N, O, C and H=20=0D= =0DThe highest configuration is 1s^2 2s^2 2p^4 for oxygen. However some use= (p, d) or (2p, d) for molecules with the same type of atoms.=20=0D=0D Wha= t is the right approach in this DFT setting?=20=0D=0D Thanks=20=0D=0D=0DSer= gio --752418115-656962770-1345472572=:43731 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
I would use Dunning=E2=80=99s correl= ation consistent basis sets (cc-VXZ, X=3DD,T,Q,5,6 depending on what you ca= n afford in CPU time) which include polarization by definition. You could a= lso use the aug prefix to add diffuse functions if you wish.

Best,

Amy

From:= Sergio Manzetti sergio.manzetti|gmx.com <owner-chemistry---ccl= .net>
To: "Austin, Am= y J " <amy_jean_austin---yahoo.com>
Sent: Monday, August 20, 2012 8:51 AM
Subject: CCL:G: Polarization functio= ns for C O N H atoms

D= ear CCLrs,

=20 I want= to add polarization functions to the 6-311**G basis set in a G03 run with = the following atoms:=20 N, O, C and H=20 The highest configuration is 1s^2 2s^2 2p^4 for oxygen. However some use (= p, d) or (2p, d) for molecules with the same type of atoms.=20 What is the right approach in this DFT setting?=20 Thanks=20 Sergio=20

=
--752418115-656962770-1345472572=:43731-- From owner-chemistry@ccl.net Mon Aug 20 14:57:00 2012 From: "Sergio Manzetti sergio.manzetti%x%gmx.com" To: CCL Subject: CCL: Suggestion Message-Id: <-47427-120820114428-23550-J5h47sUmnVnqTVhA4U01hg_-_server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary7327134547745674015" Date: Mon, 20 Aug 2012 17:44:15 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti .. gmx.com] --========GMXBoundary7327134547745674015 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Sukumar, I agree on that, it should be through study-loans and own financing that they should be able to pursue their own goals, not on the institutes economical fate. However, that type of research on SETI and Cold Fusion I have never even heard of in science or read of, I thought it was a movie with Keanu Reeves... Maybe it should remain a movie with Keanu Reeves? Best wishes Sergio ----- Original Message ----- > From: N. Sukumar nagams**rpi.edu Sent: 08/20/12 01:24 PM To: Manzetti, Sergio Subject: CCL: Suggestion Sent to CCL by: "N. Sukumar" [nagams[a]rpi.edu] > let students and young newcomers test their "stupid" theories > not matter how stupid they sound. They need to try. > Sergio With their own money, of course! Scientists have raised private funds to pursue cold fusion and SETI research. There are even those (using the term "scientist" loosely) who pursue "research" on creationism/intelligent design. There is no law against it. But if you expect to do it with MY (taxpayer) money or on company time, I expect to have a say in determining how my money should be spent. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research Professor of Chemistry Shiv Nadar University, India ---------------------------- "Equations are the devil's sentences." -- Stephen Colberthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary7327134547745674015 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Suk= umar, I agree on that, it should be through study-loans and own financing t= hat they should be able to pursue their own goals, not on the institutes ec= onomical fate. However, that type of research on SETI and Cold Fusion I hav= e never even heard of in science or read of, I thought it was a movie with = Keanu Reeves...
=20
=20 Maybe it should remain a movie with Keanu Reeves?
=20
=20 Best wishes
=20
=20 Sergio
=20
=20
=20 =C2=A0
=20
=20
=20 ----- = Original Message -----
=20
=20 From: = N. Sukumar nagams**rpi.edu
=20
=20 Sent: = 08/20/12 01:24 PM
=20
=20 To: Ma= nzetti, Sergio
=20
=20 Subjec= t: CCL: Suggestion
=20
=20
=20
=20
=20 Sent to CCL by: "N. Sukumar" [nagams[a]rpi.edu]=20 > let students and young newcomers test their "stupid" theories=20 > not matter how stupid they sound. They need to try.=20 > Sergio=20 With their own money, of course!=20 Scientists have raised private funds to pursue cold fusion and SETI=20 research. There are even those (using the term "scientist" loosely) who=20 pursue "research" on creationism/intelligent design. There is no law=20 against it.=20 But if you expect to do it with MY (taxpayer) money or on company time, I= =20 expect to have a say in determining how my money should be spent.=20 N. Sukumar=20 Rensselaer Exploratory Center for Cheminformatics Research=20 Professor of Chemistry=20 Shiv Nadar University, India=20 ----------------------------=20 "Equations are the devil's sentences." -- Stephen Colbert=20 -=3D This is automatically added to each message by the mailing script =3D-= =20=20=20=20=20=20=20=20 Subscribe/Unsubscribe:=20=20=20 Job: http://www.ccl.net/jobs=20=20=20=20=20
=20
=20
=20
=20
=20 =C2=A0
=20
=20 --========GMXBoundary7327134547745674015-- From owner-chemistry@ccl.net Mon Aug 20 15:32:00 2012 From: "Van Dam, Hubertus J HubertusJJ.vanDam[]pnnl.gov" To: CCL Subject: CCL: Suggestion Message-Id: <-47428-120820124320-3172-vdBCH5+07ztIRJy5U6Cy9g%server.ccl.net> X-Original-From: "Van Dam, Hubertus J" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_FDD09CBD8676AE40957DCDAD24E9627A0191283F76F8EMAIL04pnlg_" Date: Mon, 20 Aug 2012 09:43:09 -0700 MIME-Version: 1.0 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam:_:pnnl.gov] --_000_FDD09CBD8676AE40957DCDAD24E9627A0191283F76F8EMAIL04pnlg_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi James, I think there is merit in your suggestion. If handled well it should be abl= e to capture most of the aspects of the current publishing model. I have th= ree comments on your suggestion. 1. Reviewers often make valuable comments on aspects of a work that w= eren't clear in the submitted manuscript. This feedback gives the authors t= he opportunity to improve the work and make it more valuable before it goes= out in the final version. Your suggestion seems to lose this extra polishi= ng loop which would reduce the quality of work published. 2. On social media hot items get commented on a lot! An item can have= several hundred comments and the casual reader has little hope of doing ju= stice to all these comments. In science of course one can hope that if seve= ral hundred scientists bothered spending time on commenting on something it= might be worth reading simply from the fact the publication seems to be in= fluential (for right or wrong reasons). 3. I don't know Stack Exchange or Reddit but in social media the comm= ents are usually named. On the one hand this is important for accountabilit= y reasons (although extensive aliasing interferes with that), on the other = hand it opens the door to reviewers being treated unfairly by authors in in= fluential positions as has been pointed to before. Your suggestion that peo= ple should achieve a certain status before being able to comment might alle= viate this to some extent (the commentator would no longer be that junior).= However, one would have to be careful how status is accrued not to stifle = innovation. (What if someone publishes in a variety of places, how does he = accrue enough status anywhere? Do people get forced to publish things that = everyone essentially already knows so that they get enough positive comment= s to up their status rather than going after really new and potentially con= troversial things)? I don't think that any of these are show stoppers, and there are ways to fi= x them but maybe this is something to keep in mind. Best wishes, Huub > From: owner-chemistry+hubertus.vandam=3D=3Dpnnl.gov.:.ccl.net [mailto:owner-c= hemistry+hubertus.vandam=3D=3Dpnnl.gov.:.ccl.net] On Behalf Of James Womack 5= inowsy1maiq|,|gmail.com Sent: Monday, August 20, 2012 2:04 AM To: Van Dam, Hubertus J Subject: CCL: Suggestion The peer review system does at times become adversarial, which is unfortuna= te, but can anyone suggest a working model that would do things differently= and better? Of course, the peer review system can be improved and reformed= , for example, by editors automatically rejecting reviews which attack the = authors rather than criticize a work. Many other excellent suggestions have= been mentioned in this thread. Note that the anonymous peer review system = is also there to protect a junior reviewer from the "expert" author (who ma= y be wrong in this case). Would any junior reviewer want to be named as the= person who rejected a work by a well-known scientist at a prestigious inst= itution who is perhaps chair of a national granting committee? It would be = great if everyone reached a level of maturity as to be able to accept criti= cism from others, regardless of their status. If we see the bickering and p= etty quarrels between some of the greatest minds of science, such as Newton= and Hooke, it's no surprise that these things go on now. Being a scientist= is not a guard against the vices of human nature... :-) Not necessarily a better model, but a different one: publish ALL articles o= nline in an open access model and then extend peer-review to the entire com= munity of readers. Let readers comment on and vote up or down articles onli= ne. Articles with negative score and poor comments will be considered poor = or unreliable, while those with a high positive score and good comments wil= l be considered good and reliable. This system would rely upon the assumpti= ons that (i) the majority of people voting/commenting will be honest and re= asonable, with enough knowledge to make a good judgement, (ii) enough peopl= e read the articles and interact with the system that the scores are meanin= gful. The key here is that comments can also be voted upon, so comments tha= t are widely regarded as unreasonable would be designated as such. This wou= ld be the "Stack Exchange/Reddit" model of scientific publishing. To ensure that the commenters are honest and reasonable, one could assign "= reputation" to voters/commenters. Obviously the system could easily be game= d if anyone with an account could vote/comment. On Stack Exchange sites thi= s problem is mitigated by the fact that new users need to gain a certain re= putation score before being able to vote/comment, and this score is earned = through posting a question or providing an answer which other members consi= der useful or interesting and vote upon to reflect this. Perhaps on a scien= tific publication site using this system, new users would earn sufficient r= eputation points to vote by publishing their own articles and having this "= voted up" or by providing comments which other users "vote up". --_000_FDD09CBD8676AE40957DCDAD24E9627A0191283F76F8EMAIL04pnlg_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Hi = James,

I think there is merit in your suggest= ion. If handled well it should be able to capture most of the aspects of th= e current publishing model. I have three comments on your suggestion. =
1.   &n= bsp;   Reviewers often make= valuable comments on aspects of a work that weren’t clear in the sub= mitted manuscript. This feedback gives the authors the opportunity to impro= ve the work and make it more valuable before it goes out in the final versi= on. Your suggestion seems to lose this extra polishing loop which would red= uce the quality of work published.
2.       On social media hot items get commented on a lot! An ite= m can have several hundred comments and the casual reader has little hope o= f doing justice to all these comments. In science of course one can hope th= at if several hundred scientists bothered spending time on commenting on so= mething it might be worth reading simply from the fact the publication seem= s to be influential (for right or wrong reasons).
3.       I don’t know Stack Exchange or Red= dit but in social media the comments are usually named. On the one hand thi= s is important for accountability reasons (although extensive aliasing inte= rferes with that), on the other hand it opens the door to reviewers being t= reated unfairly by authors in influential positions as has been pointed to = before. Your suggestion that people should achieve a certain status before = being able to comment might alleviate this to some extent (the commentator = would no longer be that junior). However, one would have to be careful how = status is accrued not to stifle innovation. (What if someone publishes in a= variety of places, how does he accrue enough status anywhere? Do people ge= t forced to publish things that everyone essentially already knows so that = they get enough positive comments to up their status rather than going afte= r really new and potentially controversial things)?
<= p class=3DMsoNormal>I don’t think that any of these are show s= toppers, and there are ways to fix them but maybe this is something to keep= in mind.

Best wishes,
<= p class=3DMsoNormal>
     Huub

From: o= wner-chemistry+hubertus.vandam=3D=3Dpnnl.gov.:.ccl.net [mailto:owner-chemistr= y+hubertus.vandam=3D=3Dpnnl.gov.:.ccl.net] On Behalf Of James Womack 5= inowsy1maiq|,|gmail.com
Sent: Monday, August 20, 2012 2:04 AM
= To: Van Dam, Hubertus J
Subject: CCL: Suggestion

The peer review system does at times become a= dversarial, which is unfortunate, but can anyone suggest a working model th= at would do things differently and better? Of course, the peer review syste= m can be improved and reformed, for example, by editors automatically rejec= ting reviews which attack the authors rather than criticize a work. Many ot= her excellent suggestions have been mentioned in this thread. Note that the= anonymous peer review system is also there to protect a junior reviewer fr= om the "expert" author (who may be wrong in this case). Would any= junior reviewer want to be named as the person who rejected a work by a we= ll-known scientist at a prestigious institution who is perhaps chair of a n= ational granting committee? It would be great if everyone reached a level o= f maturity as to be able to accept criticism from others, regardless of the= ir status. If we see the bickering and petty quarrels between some of the g= reatest minds of science, such as Newton and Hooke, it's no surprise that t= hese things go on now. Being a scientist is not a guard against the vices o= f human nature... :-)
=
Not necessarily a better model, but a different one: publish ALL articl= es online in an open access model and then extend peer-review to the entire= community of readers. Let readers comment on and vote up or down articles = online. Articles with negative score and poor comments will be considered p= oor or unreliable, while those with a high positive score and good comments= will be considered good and reliable. This system would rely upon the assu= mptions that (i) the majority of people voting/commenting will be honest an= d reasonable, with enough knowledge to make a good judgement, (ii) enough p= eople read the articles and interact with the system that the scores are me= aningful. The key here is that comments can also be voted upon, so comments= that are widely regarded as unreasonable would be designated as such. This= would be the "Stack Exchange/Reddit" model of scientific publish= ing.

To ensure that the commenters are honest and reasonable, one co= uld assign "reputation" to voters/commenters. Obviously the syste= m could easily be gamed if anyone with an account could vote/comment. On St= ack Exchange sites this problem is mitigated by the fact that new users nee= d to gain a certain reputation score before being able to vote/comment, and= this score is earned through posting a question or providing an answer whi= ch other members consider useful or interesting and vote upon to reflect th= is. Perhaps on a scientific publication site using this system, new users w= ould earn sufficient reputation points to vote by publishing their own arti= cles and having this "voted up" or by providing comments which ot= her users "vote up".
= --_000_FDD09CBD8676AE40957DCDAD24E9627A0191283F76F8EMAIL04pnlg_-- From owner-chemistry@ccl.net Mon Aug 20 16:07:01 2012 From: "Stephen P. Molnar s.molnar#%#sbcglobal.net" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47429-120820130538-18855-brHM4v3hqaY3la6FPoigMg[-]server.ccl.net> X-Original-From: "Stephen P. Molnar" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_00AB_01CD7ED4.753ED130" Date: Mon, 20 Aug 2012 13:05:21 -0400 MIME-Version: 1.0 Sent to CCL by: "Stephen P. Molnar" [s.molnar%sbcglobal.net] This is a multi-part message in MIME format. ------=_NextPart_000_00AB_01CD7ED4.753ED130 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit I usually don't reply to threads of this sort, but am making an exception in this case. There is more than enough noise of the internet without off topic subjects. This is the Computational Chemistry List! Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Stochastic and multivariate www.FoundationForChemistry.com (614)312-7528 (c) Skype: smolnar1 > From: owner-chemistry+s.molnar==sbcglobal.net() ccl.net [mailto:owner-chemistry+s.molnar==sbcglobal.net() ccl.net] On Behalf Of Laurence cuffe cuffe|-|mac.com Sent: Monday, August 20, 2012 11:41 AM To: Molnar, Stephen P. Subject: CCL: On "defending" and "opposing" science On 20 Aug 2012, at 11:16, Sebastian Kozuch kozuchs(0)yahoo.com wrote: Indeed very interesting discussions came on the "defending" and "opposing" science issue. My question is: Is CCL the right forum for this debate? If the answer is yes, then we'll have to be aware that there are thousands of other different debates about general science awaiting, and that may fill our mail accounts (I can easily propose a list of topics). If the answer is no, then we should stick to computational chemistry, the real raison d'etre of the list. I am not answering my question; just making an objective observation. Best, Sebastian Much as I would like to plunge into this debate, I have been resisting, as I am unsure that this is the correct forum. When I first joined the CCL the tradition seemed to be that a user would ask a question, other users would reply directly to that user, and in due course, after a couple of days or a week or so, the user would finally distribute a summary of the replies received to the list. This cut down on traffic, as it meant that if there was a topic which did not interest you there were precisely two emails which you had to dump in your junk bin. All the best Dr Laurence Cuffe ------=_NextPart_000_00AB_01CD7ED4.753ED130 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
I usually don't reply to threads of this sort, but am making an = exception in this case.

There is more than enough noise of the internet without off topic = subjects.

This is the Computational Chemistry = List!

Stephen P. Molnar, = Ph.D.           &n= bsp;           &nb= sp;            = Life is a fuzzy set
Foundation for = Chemistry          &nbs= p;            = ;            = Stochastic and multivariate
www.FoundationForChemistry.com
(614)312-7528 (c)
Skype: smolnar1

From:= = owner-chemistry+s.molnar=3D=3Dsbcglobal.net() ccl.net = [mailto:owner-chemistry+s.molnar=3D=3Dsbcglobal.net() ccl.net] On = Behalf Of Laurence cuffe cuffe|-|mac.com
Sent: Monday, = August 20, 2012 11:41 AM
To: Molnar, Stephen P. =
Subject: CCL: On "defending" and = "opposing" science

On = 20 Aug 2012, at 11:16, Sebastian Kozuch kozuchs(0)yahoo.com wrote:

I= ndeed very interesting discussions came on the "defending" and = "opposing" science issue.
M= y question is: Is CCL the right forum for this = debate?
I= f the answer is yes, then we'll have to be aware that there are = thousands of other different debates about general science awaiting, and = that may fill our mail accounts (I can easily propose a list of = topics). If the answer is no, then we should stick to computational = chemistry, the real raison d'etre of the = list.
I= am not answering my question; just making an objective = observation.
<= o:p>
B= est,
S= ebastian
Much as I would like to plunge into this debate, I = have been resisting, as I am unsure that this is the correct = forum.
When I first joined = the CCL the tradition seemed to be that a user would ask a question, = other users would reply directly to that user, and in due course, after = a couple of days or a week or so, the user would finally distribute a = summary of the replies received to the list. This cut down on traffic, = as it meant that if there was a topic which did not interest you there = were precisely two emails which you had to dump in your junk = bin.

All the best

Dr Laurence Cuffe

<= o:p>

------=_NextPart_000_00AB_01CD7ED4.753ED130-- From owner-chemistry@ccl.net Mon Aug 20 16:41:00 2012 From: "Patrick Bultinck patrick.bultinck(-)ugent.be" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47430-120820143457-23503-g+3iEiTj97mLdIi6YyzI3Q]^[server.ccl.net> X-Original-From: Patrick Bultinck Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Mon, 20 Aug 2012 20:39:21 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Patrick Bultinck [patrick.bultinck!^!ugent.be] Note: I did not want to co-"waste" bandwidth on CCL so two days back, I sent a mail to the CCL administrator along the lines of what follows. Yet, as I assume he is still busy/absent, I have summarized it a bit here. Objective statement 1: The admin is on holiday and sent a message along these lines to CCL, hoping things would not get out of hand in his absence. This was a message he distributed to CCL himself and while, according to his mail sent to CCL, he "should be back" from eating blueberries: we cannot expect him to pick-up immediately. It is not his fultime job to run CCL. Let us just hope he was not eaten by some bear looking to eat somebody eating blueberries in the wild. Objective statement 2: Topics which may appear on the list include: � software/hardware-related issues � bugs: Reporting bugs in chemistry software and possible work-arounds � programs and utilities � availability: Information on the availability of particular software, data, etc. � hardware-related issues relevant to the computational chemistry community � announcements of � new chemistry software � computational chemistry-related workshops and symposia � methods � new methods and techniques in computational chemistry � Q&A: questions and answers about solving computational chemistry problems � opinions about services and products This is an exact copy of the CCL webpage. CCL does not have the bandwidth to go too broad in discussions. I have seen, years ago, discussions stopped on e.g., whether it is acceptable that US journals block(ed) Cuban authors etc. I suggest we follow the CCL credo "Do not reopen Pandora's box -- please." (<- exact copy of CCL website). Read the CCL webpage... http://www.ccl.net/chemistry/aboutccl/rules/index.shtml Objective statement 3: CCL has about 3000 subscribers, if the website is still accurate. Say 30 participate in these philosophical discussions. That is what ? I'd say 1%. Let us now wonder how many people actually have -ever- paid any amount of money for CCL. Would that be 1%, despite the desperate calls from CCL (http://www.ccl.net/chemistry/aboutccl/supporting/index.shtml) ? To be honest, I have sponsored personally only once in the past, but really wonder of 1% of all recipients ever did. Just to put in perspective how numbers can vary in meaning. Personally, I would suggest the off topic mailers to continue their discussions if they like, but maybe start their own dedicated server or, why not, blog. Social media have come to such a stage that they could simply open a blog and I am sure all CCL members would be most happy to see one (final ?) advertisement message stating the address of the blog on the web. Those who like, can follow it. I might also take a look from time to time but I guess the CCL rules are what they are. If the CCL website is not up to date and does encourage these discussions: fair enough and I'll leave at that point, no hard feelings. I thank Laurence for bringing up the point of "send a question, get private answers, summarize if interest was large". This is good practice and (please read the CCL website) keeps bandwidth usage down. Negative barrier heights are a great interest and a summary would be great. One post, lots of reading and thinking! Also, no need to show off that you know your G program keywords. If somebody asks a question on a failed job; do not make it clear to the entire world that you happen to know that pop=full instead of pop=fall. A private message will do, I am sure (I am sure you will figure out that things in e-mail addresses like Bat.Man++gmail.com mean that ++ is an "at"). Of course, it does not harm if the original sender would have read the manual, sometimes. This is just my feeling but supported with simply data from CCL, for CCL. You may dislike the message but then remember: personal attacks are explicitly not allowed on CCL, according to CCL rules on the CCL website. Final thought as a search item on G**gle, gives 452.000.000 hits. I am sure this is enough as a resource to start a blog that interested CCL users can share and contribute to. Moreover, you'll attract attention from far and beyond CCL. Please do not support/hate this message on CCL; you did not grasp what CCL is then (see the rules set by CCL, not me). I will gladly redirect hate mails to /dev/null (and that's a place computational chemists know!). If you like this mail, give it a virtual thumbs up (not the facebook thing). Patrick Bultinck Quantum Chemistry Professor Ghent University Belgium From owner-chemistry@ccl.net Mon Aug 20 17:16:01 2012 From: "Jussi Lehtola jussi.lehtola.:.helsinki.fi" To: CCL Subject: CCL:G: Polarization functions for C O N H atoms Message-Id: <-47431-120820152946-13616-WvU0MWGFuj6hEc4olx/+dA : server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Mon, 20 Aug 2012 22:29:37 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola=helsinki.fi] On Mon, 20 Aug 2012 07:22:52 -0700 (PDT) "Amy Austin amy_jean_austin#%#yahoo.com" wrote: > I would use Dunning’s correlation consistent basis sets (cc-VXZ, > X=D,T,Q,5,6 depending on what you can afford in CPU time) which > include polarization by definition. You could also use the aug prefix > to add diffuse functions if you wish. Best, > Amy Or, as the OP is running DFT, I'd suggest using Jensen's polarization consistent basis set series, which is probably more efficient in this case. However, since Jensen's sets are not included in Gaussian, you'll just have to download the sets from, e.g., the ESML basis set exchange. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola~!~helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola~!~helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Mon Aug 20 17:51:00 2012 From: "Pedro Silva pedros*ufp.edu.pt" To: CCL Subject: CCL: On "defending" and "opposing" science Message-Id: <-47432-120820152217-21208-oKVz50rHkQRry6MDf1ml2g~~server.ccl.net> X-Original-From: Pedro Silva Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 20 Aug 2012 20:22:11 +0100 MIME-Version: 1.0 Sent to CCL by: Pedro Silva [pedros(-)ufp.edu.pt] On Mon, Aug 20, 2012 at 5:45 PM, Sergio Manzetti sergio.manzetti++gmx.com wrote: > Laurence and Sebastian, if it was solely "junk" it wouldn't generate so many > postings and reactions. The point is not whether or not it is junk, but whether or not it belongs on CCL, rather than on a more general science mailing list. I I guess most people do not subscribe to CCL to read a discussion on peer review, the shoprtcomings of some traditional ways of teaching the L Chatelier principle, and/or the politicization of science ( no matter how interesting those might be), but rather to discuss computational chemistry topics. >Evidently it is a part of the CCL ring as well, > otherwise the admin would just block it. > The fact that a message is posted does not mean it has been "approved" in any way by the "powers that be". FYI, Dr. Labanowski does NOT perform any moderation of the CCL list, as that would take him too much time and possibly legal responsibility as well. -- Pedro J. Silva Associate Professor Universidade Fernando Pessoa Porto - Portugal http://homepage.ufp.pt/pedros/science/science.htm http://biochemicalmatters.blogspot.com From owner-chemistry@ccl.net Mon Aug 20 19:33:00 2012 From: "Jan Labanowski janl(-)speakeasy.net" To: CCL Subject: CCL: Some refreshment on some CCL rules Message-Id: <-47433-120820192856-23353-zAlRR4w4twQCrbh6X+RJVA(~)server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Mon, 20 Aug 2012 19:28:49 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl(_)speakeasy.net] Dear CCL Members, Time to read http://www.ccl.net/instructions and http://www.ccl.net/chemistry/aboutccl/rules/index.shtml As some seasoned members of CCL already pointed out, I do not control what is posted on the list (though of course, I could). Apart from being time consuming (though I still read most messages posted to CCL even at the cost of lost dinner), and politically sensitive (I have enough enemies, and do not want to create more by stopping CCL participants' messages) this is mostly a legal issue. Only occassionally, I stop the confirmed messages that are THE EVIDENT spam and come from overtly hacked addresses. If you confirm your message, it will be posted. Period. If I was making decisions about what gets posted and what not, I would be reponsible for all your trade secrets, "lost profits", copyrights, export controls on "munition" (i.e., software), "aiding the enemies of the Democracy and Freedom", and so on... I will gladly do it if you set up my defence fund in excess of one million dollars (the estimated cost of such cases brought to courts in the US that has more lawyers to feed than the rest of the world combined). So, for the time beeing, you have to "police" yourself. Just read what you wrote before clicking on "Confirm"/"Send" and if you have enough, contact the author, preferably personally (rather than start the flame war) and tell him/her that his/her message is not within the scope of CCL. The "rules" are flexible, but let us not overdo it... Please... Jan -- Jan Labanowski CCL Maintained jkl[#]ccl.net