From owner-chemistry@ccl.net Sat Apr 25 10:46:01 2015 From: "David A Mannock dmannock-*-ualberta.ca" To: CCL Subject: CCL: How do you feel about CCL prosperous? Message-Id: <-51321-150423152401-31261-93jw1MxeicPF82hQyr6/0w]^[server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=047d7bb04876627036051469383f Date: Thu, 23 Apr 2015 13:23:53 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock+/-ualberta.ca] --047d7bb04876627036051469383f Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Agreed! I read these messages with interest and figure that if I as a retiree can put up $20, then 100 other people could do the same. Could we donate through a credit card link? This is such a good resource for many types of CC software that having to spend a few $ to cover costs should not be an issue. As a non-latte, expresso deluxe coffee drinker, I know many here who will pay ~$10 for a coffee who can afford such a donation. Dave On Tue, Apr 21, 2015 at 7:59 PM, Joseph Leonard jleonard42=3D=3D=3Dgmail.co= m < owner-chemistry _ ccl.net> wrote: > > Sent to CCL by: Joseph Leonard [jleonard42-.-gmail.com] > How many of the readers of this thread or any other have send Jan some > money to help keep CCL afloat? It's all well and good to want > companies to pony up, but they're not reading this thing - you are... > It's one of the oldest forums that exist to support our field and it > deserves support. > > Joe > > -- > "I bought into the idea of jocks versus nerds for a long time, as I > was insecure and prematurely defensive about not being into sport. But > at some point you meet people who are excited about it and realise you > are cutting yourself off from them. Take someone like Nate Silver. > When he writes about baseball, I can see why he watches it. So maybe I > can watch too. It's good to talk about science and be enthusiastic, > without trying to build clubs." > =E2=80=94 Randall Munroe (XKCD) > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7bb04876627036051469383f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Agreed! I read these messages with interest and figure tha= t if I as a retiree can put up $20, then 100 other people could do the same= . Could we donate through a credit card link? This is such a good resource = for many types of CC software that having to spend a few $ to cover costs s= hould not be an issue. As a non-latte, expresso deluxe coffee drinker, I kn= ow many here who will pay ~$10 for a coffee who can afford such a donation.= Dave

On= Tue, Apr 21, 2015 at 7:59 PM, Joseph Leonard jleonard42=3D=3D=3Dgmail.com <owner-chemistry _ ccl.net> wrote:

Sent to CCL by: Joseph Leonard [jleonard42-.-gmail.com]
=C2=A0How many of the readers of this thread or any other have send Jan som= e
money to help keep CCL afloat?=C2=A0 It's all well and good to want
companies to pony up, but they're not reading this thing - you are... It's one of the oldest forums that exist to support our field and it deserves support.

Joe

--
"I bought into the idea of jocks versus nerds for a long time, as I was insecure and prematurely defensive about not being into sport. But
at some point you meet people who are excited about it and realise you
are cutting yourself off from them. Take someone like Nate Silver.
When he writes about baseball, I can see why he watches it. So maybe I
can watch too. It's good to talk about science and be enthusiastic,
without trying to build clubs."
=C2=A0 =E2=80=94 Randall Munroe (XKCD)



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--047d7bb04876627036051469383f-- From owner-chemistry@ccl.net Sat Apr 25 11:21:01 2015 From: "N. Sukumar nagams|a|rpi.edu" To: CCL Subject: CCL: DropBox / GitHub / etc for ESI Message-Id: <-51322-150425080222-13328-XunOmlIblBAHoklGfeC3+g[*]server.ccl.net> X-Original-From: "N. Sukumar" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sat, 25 Apr 2015 17:32:11 +0530 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams|rpi.edu] The twin problems of ensuring data integrity and data longevity are non-trivial. Any solution has to make long-term economic sense. With the proliferation of pay-to-publish journals, I'm not sure of the longevity of the articles themselves, let alone the supplementary data. In a pay up-front model, how does the publisher ensure support for the data "in perpetuity"? It is no surprise that publishers may want the authors' institutions to support the ESI, even when the authors transfer the article copyright to the publisher. But what happens when the author moves to another institution or to industry or retires? Will the author's former institution continue to support the data repository "in perpetuity"? -- N. SUKUMAR Professor & Head, Department of Chemistry Director, Center for Informatics Shiv Nadar University, India On 2015-04-24 22:45, James Buchwald buchwj],[rpi.edu wrote: > Sent to CCL by: James Buchwald [buchwj-.-rpi.edu] > I think one of the challenges for such an approach will be long-term > availability of the ESI data. The current model of "publisher hosts > the ESI" has the advantage that the publisher is responsible for > ensuring that the data continues to be available for as long as the > article is available. Moving to an external host could (would?) lead > to situations where the site goes out of business/suffers > irrecoverable data loss/etc and the ESI is potentially lost (and then > you get broken links in the original paper). > > Obviously this is less of a potential issue (in the short term) for > large sites such as GitHub, but there is still a question of how such > methods will persist in the long (30+ years) term. I think there is a > need for publishers to develop their own new ESI storage and retrieval > mechanisms for large data sets, etc., such that the publisher can > ensure the long-term availability of the data on the same timeframe as > the manuscript itself. > > Best, > James > > On 04/24/2015 09:51 AM, Brian Skinn bskinn(_)alum.mit.edu wrote: >> CCL-ers, >> >> Provision of sufficient electronic supplementary information for >> published articles (molecular geometries, etc.) appears to be an >> ongoing challenge for computational chemists. All too often there are >> interesting results worth repetition and/or extension, but which are >> challenging to perform because the source computational files are >> unavailable. Further, the current journal-site-based ESI publication >> model is quite confining, as (I assume?) there are size limitations on >> what publishers wish to host on their servers. >> >> So, an idea for discussion: What about posting ESI on third-party >> services such as Dropbox, Github, etc? ESI is meant to be public >> information, so security needs are minimal. Such services are well >> equipped to handle the file transfer loads that ESI would likely >> represent, and storage costs would either be nil, or comparatively >> small. Further, it would be possible to deposit binary files >> (wavefunction information, electron density files, etc.) that might be >> of significant use to outside researchers wishing to analyze, repeat >> and/or extend a given work. >> >> >> Pros? Cons? I'm curious what you all think. >> >> >> Best regards, >> Brian > > -- > James R. Buchwald > Graduate Student, Dept. of Chemistry and Chemical Biology > Rensselaer Polytechnic Institute > Graduate Research Assistant, Dinolfo Laboratory > Teaching Assistant, Experimental Chemistry IV> To recover the email address of the author of the message, please > changeConferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Sat Apr 25 15:19:01 2015 From: "Grigoriy Zhurko reg_zhurko,chemcraftprog.com" To: CCL Subject: CCL: Books on quantum chemistry Message-Id: <-51323-150425150301-3809-3FvgNqjGV8kYCqwSpvU7Tg!=!server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 25 Apr 2015 21:49:48 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko###chemcraftprog.com] Dear All, Please recommend some modern book on computational chemistry, in particular quantum chemistry. I hope there is a way to find such books in electronic form, or al least to purchase them in such form. Grigoriy Zhurko.