From owner-chemistry@ccl.net Thu Oct 27 00:03:01 2005 From: "Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt" To: CCL Subject: CCL: Filters Message-Id: <-29770-051027000156-15492-Td697rzBLoPFb8NWq8Kibg*|*server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 27 Oct 2005 05:02:14 +0100 Mime-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] Perry E. Metzger perry(a)piermont.com wrote: > Much computational chemistry code, written with taxpayer dollars, is > not open source. One wonders why. I don't. It would be nice to have everything for free wouldn't it ? Except people don't normally work for peanuts... -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student ^^ IST,Lisbon -- -- No virus found in this outgoing message. Checked by AVG Free Edition. Version: 7.1.361 / Virus Database: 267.12.5/149 - Release Date: 25-10-2005 From owner-chemistry@ccl.net Thu Oct 27 00:38:01 2005 From: "Caldwell, Richard A caldwell..utdallas.edu" To: CCL Subject: CCL: solvated H3O+ Message-Id: <-29771-051025224202-29671-lFz5rIvY5Yc2UhtpVY6OjQ##server.ccl.net> X-Original-From: "Caldwell, Richard A" Content-class: urn:content-classes:message Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01C5DA44.178F9119" Date: Wed, 26 Oct 2005 10:39:36 -0500 MIME-Version: 1.0 Sent to CCL by: "Caldwell, Richard A" [caldwell[*]utdallas.edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01C5DA44.178F9119 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Our contribution to the problem: =93Calculation of the Aqueous Solvation Free Energy of the Proton,=94 = with Gregory J. Tawa, Igor Topol, A. Rashin, and S. K. Burt, J. Chem. = Phys, 1998, 109, 4852-4863. There are several other references. Good luck, Dick Caldwell -----Original Message----- From: Goedele Roos groos,vub.ac.be [mailto:owner-chemistry*_*ccl.net] Sent: Wed 10/26/2005 7:35 AM To: Caldwell, Richard A Subject: CCL: solvated H3O+ =20 Sent to CCL by: Goedele Roos [groos : vub.ac.be] Dear all, How can you calculate the energy of H3O+ in solution? I always get an = error (conserning the cavity) using PCM. Thanks in advance for help. Goedele Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job advertisements: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt------_=_NextPart_001_01C5DA44.178F9119-- From owner-chemistry@ccl.net Thu Oct 27 01:57:00 2005 From: "Jim Kress ccl_nospam+/-kressworks.com" To: CCL Subject: CCL:G: G: filters Message-Id: <-29772-051027015552-27005-XoD/hx10ws1Pgm8iiiAYnw[*]server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Oct 2005 01:55:55 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] Thanks Jan. Jim > -----Original Message----- > From: janl{}speakeasy.net [mailto:owner-chemistry%a%ccl.net] > Sent: Wednesday, October 26, 2005 9:12 PM > To: Kress, Jim > Subject: CCL:G: filters > > > Sent to CCL by: janl||speakeasy.net > Dear CCL, > For those who want to quickly identify messages on Gaussian I > added a G: string to messages that contain: > "gaussian", "g98", "g03" (case insensitive) in the body. > So now, once you see the subject line starting from: > CCL:G: > you will know that the message contains one (or more) of > these words. You can even redirect it to another folder using > procmail... > Jan > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the %a% sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Oct 27 02:32:00 2005 From: "Jim Kress ccl_nospam.:.kressworks.com" To: CCL Subject: CCL: Filters Message-Id: <-29773-051027015443-26904-WzPAl+q2ObipMAJqZsUfWA]*[server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Oct 2005 01:54:41 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] They're not working for free. Their using the government as an agent to take money from their neighbors to pay for their work (i.e. government grants). Then they sell the results of that work to the people who paid for it originally (i.e. taxpayers). That's called double dipping and it's immoral. Remember, all government money comes from us taxpayers. No matter what any government employee tells you, there is no money tree in Washington. Jim > -----Original Message----- > From: Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt > [mailto:owner-chemistry]_[ccl.net] > Sent: Thursday, October 27, 2005 12:02 AM > To: Kress, Jim > Subject: CCL: Filters > > > Sent to CCL by: "Nuno A. G. Bandeira" > [nuno.bandeira**ist.utl.pt] Perry E. Metzger > perry(a)piermont.com wrote: > > > Much computational chemistry code, written with taxpayer > dollars, is > > not open source. One wonders why. > > I don't. It would be nice to have everything for free wouldn't it ? > Except people don't normally work for peanuts... > > > -- > Nuno A. G. Bandeira, AMRSC > Graduate researcher and molecular sculptor Inorganic and > Theoretical Chemistry Group, Faculty of Science University of > Lisbon - C8 building, Campo Grande, > 1749-016 Lisbon,Portugal > http://cqb.fc.ul.pt/intheochem/nuno.html > Doctoral student === IST,Lisbon > -- > > > -- > No virus found in this outgoing message. > Checked by AVG Free Edition. > Version: 7.1.361 / Virus Database: 267.12.5/149 - Release > Date: 25-10-2005 > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, > please change> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Oct 27 03:29:00 2005 From: "Eugen Leitl eugen(0)leitl.org" To: CCL Subject: CCL: Filters Message-Id: <-29774-051027032659-30642-DhvkCYMZPYuc+pChcLNVDw*server.ccl.net> X-Original-From: Eugen Leitl Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 09:26:49 +0200 Mime-Version: 1.0 Sent to CCL by: Eugen Leitl [eugen+*+leitl.org] On Thu, Oct 27, 2005 at 05:02:14AM +0100, Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt wrote: > > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] > Perry E. Metzger perry(a)piermont.com wrote: > > >Much computational chemistry code, written with taxpayer dollars, is > >not open source. One wonders why. > > I don't. It would be nice to have everything for free wouldn't it ? > Except people don't normally work for peanuts... The research has already been fully paid for, by public funding coming out of taxpayer pockets, usually. Unless a group is deriving it funding largely from consulting and selling its software to the industry (not many such groups come to mind) there is no reason to not open source the codes. Why is e.g. is it that GAMESS license effectively inhibits contributions from other developers not on the team? It's self-marginalization at its best. The reason this is not happening is cultural. Chemists are a conservative lot. In over a decade that I'm an onlooker things have shifted only slowly. I suspect change occurs in increments of substituted retirees. This is a pity, as new contributors do not have anything to lose but much to gain by building prestige on an open publishing model. -- Eugen* Leitl leitl ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE From owner-chemistry@ccl.net Thu Oct 27 05:27:00 2005 From: "T. Daniel Crawford crawdad*exchange.vt.edu" To: CCL Subject: CCL: Filters Message-Id: <-29775-051027052437-1314-v72+HBuunBBanEtnstxQkQ.:.server.ccl.net> X-Original-From: "T. Daniel Crawford" Content-transfer-encoding: 7bit Content-type: text/plain; charset="US-ASCII" Date: Thu, 27 Oct 2005 05:24:28 -0400 Mime-version: 1.0 Sent to CCL by: "T. Daniel Crawford" [crawdad!A!exchange.vt.edu] Jim, The only problem with this argument is that the government is specifically *encouraging* the development of commercial products with such funding. Indeed part of the point of federal and state grants is to stimulate technological and economic development (cf. SBIR grants). With this in mind, then, one should not consider for-profit computational chemistry software development unethical if one is not also willing to consider university-based patents of new drug candidates similarly unethical. At least the software developers can argue that they actually produce a final product ready for delivery to the consumer, unlike most patent-holders. On the other hand, the government does *not* usually intend its funding to be continued beyond the initial R&D phase, but instead to lead to financial independence once the product is ready. Some software companies may continue to receive direct grants or, more commonly, they may have private arrangements with government-funded faculty at various universities to include new code exclusively in the company's program package. I would definitely call this "double dipping". -Daniel On 10/27/05 1:54 AM, "Jim Kress ccl_nospam.:.kressworks.com" wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] > They're not working for free. Their using the government as an agent to > take money from their neighbors to pay for their work (i.e. government > grants). Then they sell the results of that work to the people who paid for > it originally (i.e. taxpayers). > > That's called double dipping and it's immoral. > > Remember, all government money comes from us taxpayers. No matter what any > government employee tells you, there is no money tree in Washington. > > Jim > > >> -----Original Message----- >> From: Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt >> [mailto:owner-chemistry/a\ccl.net] >> Sent: Thursday, October 27, 2005 12:02 AM >> To: Kress, Jim >> Subject: CCL: Filters >> >> >> Sent to CCL by: "Nuno A. G. Bandeira" >> [nuno.bandeira**ist.utl.pt] Perry E. Metzger >> perry(a)piermont.com wrote: >> >>> Much computational chemistry code, written with taxpayer >> dollars, is >>> not open source. One wonders why. >> >> I don't. It would be nice to have everything for free wouldn't it ? >> Except people don't normally work for peanuts... >> >> -- T. Daniel Crawford Department of Chemistry crawdad At vt.edu Virginia Tech www.chem.vt.edu/faculty/crawford.php -------------------- PGP Public Key at: http://www.chem.vt.edu/chem-dept/crawford/publickey.txt From owner-chemistry@ccl.net Thu Oct 27 06:38:00 2005 From: "Nuno A. G. Bandeira nuno.bandeira-*-ist.utl.pt" To: CCL Subject: CCL:G: Filters Message-Id: <-29776-051027063227-21729-B7hVG/gGQPfNDkVgtQA3fQ|a|server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 27 Oct 2005 11:32:33 +0100 Mime-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira]-[ist.utl.pt] Jim Kress ccl_nospam.:.kressworks.com wrote: > Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] > They're not working for free. Their using the government as an agent to > take money from their neighbors to pay for their work (i.e. government > grants). Then they sell the results of that work to the people who paid for > it originally (i.e. taxpayers). Well the grants pay the salaries but what about the infrastructure ? Surely they must have several platforms and software for debugging purposes.Sure enough but it's not all just pencil and paper there's at least a handful of platforms to test the code in, getting them up and running etc. Also I might mention they're not getting anything from the (US) taxpayer when they sell the code overseas which they also do. There is in fact a scheme adopted by Accelrys in the UK, the company which markets CASTEP, that allows UK academics to have the code for free whereas others have to pay some €10749 for it. A poor marketing choice in my opinion, because the code is almost unknown outside the UK, at that high a price. To my knowledge "Inc." as in "Gaussian Inc." stands for incorporated which does not mean (correct me if I'm wrong) state owned. The nature of the job precludes the participation or deployment of academics since the goal is to produce an academic product. Or is Gaussian Inc. fully supported by project grants ? There are other firms as you might call them who actively develop software for the academic world with no problem whatsoever. To my mind there's Q-Chem which carried the signature of the late John Pople, there's Schrodinger Inc., SCM in the Netherlands, PQS... they must surely employ a few post-docs and PhD students. I find nothing abnormal about that. Just for the record I dislike Gaussian as a user but I admit that it's become something of an institution over the years, some of it is well deserved, some of it is not. The current prices are unfair in my opinion but then market laws will dictate whether their decision was wise. It's not as if people are lacking choice there are plenty of other codes now that do the same. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student _-_ IST,Lisbon -- -- No virus found in this outgoing message. Checked by AVG Free Edition. Version: 7.1.361 / Virus Database: 267.12.5/149 - Release Date: 25-10-2005 From owner-chemistry@ccl.net Thu Oct 27 07:12:00 2005 From: "Nuno A. G. Bandeira nuno.bandeira!=!ist.utl.pt" To: CCL Subject: CCL:G: Filters Message-Id: <-29777-051027063717-23070-ySS+lGWA53g89PWZzEddig%%server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 27 Oct 2005 11:37:32 +0100 Mime-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira^ist.utl.pt] Eugen Leitl eugen(0)leitl.org wrote: > Why is e.g. is it that GAMESS license > effectively inhibits contributions from other developers not on the team? > It's self-marginalization at its best. I agree. My general impression of them is that they are autistic. The whole development scheme is centered on the activities of the Gordon group alone, that's the beginning and the end of their development scheme. Still their code has got one of the fastest MP2 gradients around, probably the only thing the program's good for. I can outperform Gaussian with a Cygwin compilate of GAMESS running a simple MP2 geometry optimisation. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student * IST,Lisbon -- -- No virus found in this outgoing message. Checked by AVG Free Edition. Version: 7.1.361 / Virus Database: 267.12.5/149 - Release Date: 25-10-2005 From owner-chemistry@ccl.net Thu Oct 27 07:48:01 2005 From: "FJ Luque javier~!~far1.far.ub.es" To: CCL Subject: CCL: reliable basis sets for PCM? Message-Id: <-29778-051027052941-7764-oa2vGKIodCz/FWPdZTx7Xw-x-server.ccl.net> X-Original-From: "FJ Luque" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 27 Oct 2005 10:49:17 +0200 MIME-Version: 1.0 Sent to CCL by: "FJ Luque" [javier^-^far1.far.ub.es] Dear András, The MST (Miertus-Scrocco-Tomasi) version of the PCM model has been parametrized to treat solvation of drug-like organic molecules in water, octanol, chloroform and carbon tetrachloride at both HF and DFT(B3LYP) levels using the standard dielectric (D-PCM) and the most elaborate IEF version. For neutral molecules, the parametrization has been done using the 6-31G(d) basis, and for charged compounds the 6-31+G(d). The details of the parametrization of electrostatic and non-electrostatic contributions and the definition of the solute cavity for the two kind of free energy contributions can be found in: Curutchet et al. J. Phys Chem B 2005, 109, 3565 Soteras et al. J Mol. Struct. THEOCHEM 2005, 727, 29 Curutchet et al., 2001, 22, 1180 Hope this might be helpful. Javier -----Mensaje original----- De: owner-chemistry-x-ccl.net [mailto:owner-chemistry-x-ccl.net] Enviado el: miércoles, 26 de octubre de 2005 15:43 Para: Luque, F J. Asunto: CCL: reliable basis sets for PCM? Sent to CCL by: andras.borosy::givaudan.com Dear Colleagues, What are the minimal basis sets in HF and DFT which give reliable Gibs` free energy values of drug-like organic molecules in simple solvents by using PCM? Many thank, Dr. András Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 Dübendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy ~ givaudan.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Oct 27 08:23:01 2005 From: "=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?= FB153746]-[ATIL.CEA.FR" To: CCL Subject: CCL: Frequencies + intensities (IR, Raman) Message-Id: <-29779-051027074849-1936-B10U4LYyCmLfYRoqqkkpdw*server.ccl.net> X-Original-From: =?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?= Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5DAEA.8E45B4A4" Date: Thu, 27 Oct 2005 13:48:43 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?= [FB153746=ATIL.CEA.FR] This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C5DAEA.8E45B4A4 Content-Type: text/plain; charset="iso-8859-1" Dear CCLers, I would like to know if there is software that can calculate frequencies (phonons) of solids AND intensities (IR and Raman). Many thanks to let me known if those software exist. With best regards, Frederic ------_=_NextPart_001_01C5DAEA.8E45B4A4 Content-Type: text/html; charset="iso-8859-1" Message
Dear CCLers,
 
I would like to know if there is software that can calculate frequencies (phonons) of solids AND intensities (IR and Raman).
 
Many thanks to let me known if those software exist.
 
With best regards,
 
Frederic
 
------_=_NextPart_001_01C5DAEA.8E45B4A4-- From owner-chemistry@ccl.net Thu Oct 27 08:57:00 2005 From: "jmmckel(-)attglobal.net jmmckel(-)attglobal.net" To: CCL Subject: CCL: Filters Message-Id: <-29780-051027054203-16424-evSruPNsywUXhpMfYYkt0w#%#server.ccl.net> X-Original-From: "jmmckel(_)attglobal.net" Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=iso-8859-1 Date: Thu, 27 Oct 2005 05:41:52 -0400 MIME-Version: 1.0 Sent to CCL by: "jmmckel*_*attglobal.net" [jmmckel*_*attglobal.net] My $0.02.. There can be many discussions about taxpayer funding, and availability of such code to taxpayers and there may be merits for and against. There is one overlying point that could be discussed, and that is "quality control." How could this be discussed and proposed uniformally so as to make people more comfortable about sharing code, and avoid being blamed and yelled at for someone else's doing a bad job of _improving_ their own code? Cheers, John McKelvey Original Message: ----------------- > From: Eugen Leitl eugen(0)leitl.org owner-chemistry**ccl.net Date: Thu, 27 Oct 2005 09:26:49 +0200 To: jmmckel**attglobal.net Subject: CCL: Filters Sent to CCL by: Eugen Leitl [eugen+*+leitl.org] On Thu, Oct 27, 2005 at 05:02:14AM +0100, Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt wrote: > > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] > Perry E. Metzger perry(a)piermont.com wrote: > > >Much computational chemistry code, written with taxpayer dollars, is > >not open source. One wonders why. > > I don't. It would be nice to have everything for free wouldn't it ? > Except people don't normally work for peanuts... The research has already been fully paid for, by public funding coming out of taxpayer pockets, usually. Unless a group is deriving it funding largely from consulting and selling its software to the industry (not many such groups come to mind) there is no reason to not open source the codes. Why is e.g. is it that GAMESS license effectively inhibits contributions from other developers not on the team? It's self-marginalization at its best. The reason this is not happening is cultural. Chemists are a conservative lot. In over a decade that I'm an onlooker things have shifted only slowly. I suspect change occurs in increments of substituted retirees. This is a pity, as new contributors do not have anything to lose but much to gain by building prestige on an open publishing model. -- Eugen* Leitl leitl ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BEhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-------------------------------------------------------------------- mail2web - Check your email from the web at http://mail2web.com/ . From owner-chemistry@ccl.net Thu Oct 27 09:32:00 2005 From: "yoana perez badel yoa**fq.uh.cu" To: CCL Subject: CCL: about ONIOM calculation Message-Id: <-29781-051027085958-13384-ZkaVtlIUU8mG8nThDa7NDQ(_)server.ccl.net> X-Original-From: yoana perez badel Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 27 Oct 2005 07:52:14 -0400 (CDT) MIME-Version: 1.0 Sent to CCL by: yoana perez badel [yoa[*]fq.uh.cu] Hi members! Does anyone know how can I build an input file for ONIOM calculation if I want to optimized only the high level? No geometry optimization for the rest of the system. Thanks, yoana. From owner-chemistry@ccl.net Thu Oct 27 10:29:00 2005 From: "frisch_+_gaussian.com (Michael Frisch)" To: CCL Subject: CCL:G: Filters; really Gaussian, Inc. and funding Message-Id: <-29782-051027102337-19193-yt6V6YAqI5inGaBY4pGGww*_*server.ccl.net> X-Original-From: frisch%a%gaussian.com (Michael Frisch) Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 09:13:22 -0400 Mime-Version: 1.0 Sent to CCL by: frisch{:}gaussian.com (Michael Frisch) People are certainly entitled to their own opinions about our company, but I think this discussion is based on some assumptions which are just plain wrong. Gaussian, Inc. has been around for 18 years and has never received any direct government grants. We were a subcontractor in one SBIR grant given to another company ten years ago, and we once received a small contract which paid travel expenses for one person we work with to spend a few weeks with us and put in a feature which a government lab particularly wanted. We've paid for about 75 man-years of work on our software over the past 15 years, and these two small contracts account for about 1/2 man-year of that. The rest, including absolutely everything we've done in the last 10 years and 99.5% of what we've done in the last 15 years, has been paid for out of license fees. Personally, I've worked on the software for over 20 years without any government support for either my salary or equipment I used. We do collaborate with various academic research groups, but we subsidize their research both with cash (again coming from license fees) and with the time of scientists employed by Gaussian, Inc. who are paid from license fees. Thus, the implication that Gaussian's products have been produced substantially or primarily with government funding is simply wrong. This was an accurate statement about Gaussian 82, but I don't see many questions on this list about that program -- people seem to be using the versions we've produced in the last two decades, for which the implication is false. Michael Frisch From owner-chemistry@ccl.net Thu Oct 27 11:16:00 2005 From: "Cory Pye cpye{}crux.smu.ca" To: CCL Subject: CCL:G: Filters Message-Id: <-29783-051027111337-16355-UP1pVvE8MvjmwdYTJ91/VQ++server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 27 Oct 2005 12:13:30 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye|-|crux.smu.ca] On Thu, 27 Oct 2005, Nuno A. G. Bandeira nuno.bandeira!=!ist.utl.pt wrote: > > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira^ist.utl.pt] > Eugen Leitl eugen(0)leitl.org wrote: > > > Why is e.g. is it that GAMESS license > > effectively inhibits contributions from other developers not on the team? > > It's self-marginalization at its best. > > I agree. My general impression of them is that they are autistic. The > whole development scheme is centered on the activities of the Gordon > group alone, that's the beginning and the end of their development scheme. > Still their code has got one of the fastest MP2 gradients around, > probably the only thing the program's good for. I can outperform > Gaussian with a Cygwin compilate of GAMESS running a simple MP2 geometry > optimisation. > > -- > Nuno A. G. Bandeira, AMRSC > Please don't trivialize a crippling disability such as autism on the list (or anywhere, for that matter.) It is comments such as this that could convince the Gordon group to decide to switch from available source to binary distribution (or none at all). Why are people complaining about getting something for free? If you don't like aspects about the distribution the package of group X, write your own open-source package, or improve upon someone elses. Any volunteers to write an efficient integral package? OK. Uh-oh, it works on Suns and IBMs, but not on SGIs or HP. It works with RedHat, but not with Mandrake or Debian. I can't find optimized BLAS libraries. How come it core dumps every time I try to do an f-type integral? Version 4.2.3 of compiler X on machine Y has a bug. Are you willing to provide support for this free program in perpetuity? In biology, most mutations are non-viable. Sounds to me like downloading from Kazaa and then complaining about the audio quality. -Cory ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye(a)crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) From owner-chemistry@ccl.net Thu Oct 27 12:24:01 2005 From: "Eugen Leitl eugen__leitl.org" To: CCL Subject: CCL: Filters Message-Id: <-29784-051027121731-21651-h9m5MRM0JaVu4SYVGU/N2g~!~server.ccl.net> X-Original-From: Eugen Leitl Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 18:17:25 +0200 Mime-Version: 1.0 Sent to CCL by: Eugen Leitl [eugen(-)leitl.org] On Thu, Oct 27, 2005 at 12:13:30PM -0300, Cory Pye cpye{}crux.smu.ca wrote: > It is comments such as this that could convince the Gordon group to decide > to switch from available source to binary distribution (or none at all). I'm not sure this would change a lot. The code is purely complimentary, as no one can change a line of it and share it but within their group. > Why are people complaining about getting something for free? If you don't like Because being merely free (as in beer) is not enough. The license must offer the freedom of being able to contribute, and, preferrably, to fork (under a different name). > aspects about the distribution the package of group X, write your own > open-source package, or improve upon someone elses. Any volunteers to write an I would gladly start hacking on GAMESS, such as improving the build process (which is frankly prehistoric), and porting to gcc4.0. The license doesn't allow me to. No other package under a less restrictive license plays in the same league. I'm sure there are lots more of users which share this frustration. > efficient integral package? OK. Uh-oh, it works on Suns and IBMs, but not on > SGIs or HP. It works with RedHat, but not with Mandrake or Debian. I can't find If you want it to work on Debian, change the license. > optimized BLAS libraries. How come it core dumps every time I try to do an > f-type integral? Version 4.2.3 of compiler X on machine Y has a bug. Are you > willing to provide support for this free program in perpetuity? In biology, The point of open source under a nonrestrictive license is that the user fix the bugs they find, and offer support. The GAMESS mailing list is such a place. > most mutations are non-viable. If somebody fails to support a mutated fork, of what concern is this to the authors maintaining the original code line? If they don't fork, but contribute to the main tree, there are submission privileges and regression unit tests which will quickly weed out the weak. > Sounds to me like downloading from Kazaa and then complaining about the audio > quality. It sounds to me as if you don't understand the impact of a license on a fate of a project. The license alone does not grant a blessing. But no open source project will be successful without a good license. This is getting off-topic for the list, so no more in this thread from me. -- Eugen* Leitl leitl ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE From owner-chemistry@ccl.net Thu Oct 27 13:18:00 2005 From: "Jim Kress ccl_nospam+*+kressworks.com" To: CCL Subject: CCL:G: Filters Message-Id: <-29785-051027122215-22173-u41YKpoYMtQqyTTcLlWbPg::server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 27 Oct 2005 12:22:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam() kressworks.com] Daniel and Nuno, Gaussian and the other commercial entities have used or are using force (the government) to compel their neighbors, friends, relatives, people unknown to them in other states, etc. to reduce those peoples standard of living in order to fund Gaussian and the other commercial entities activities through grants that support their development, either from universities or in-house, for people and for infrastructure. They then turn around and sell the results of those activities back to the same people who were forced to pay for them in the first place. They also impose price increases ('upgrades') on the users who then get even more taxpayer money to pay for those. It's an endless cycle with the loser being the average citizen who is being slowly bled to death to support the research activities of people in Universities and Government and at Gaussian and the other commercial entities who use their work. The SBR, university 'patents', and any other taxpayer funded program suffer > from the same moral issues. Work derived from taxpayer funding should be freely available to those taxpayers who have paid for it. That is the case with GAMESS, with NCARS CAM3 and MAGICC, Jay Ponder's Tinker, and other codes. That is the way it should be. Profiteering by Gaussian and the other commercial entities should not be allowed. I will be speaking to my congressman to explore current law as well as proposing future law that will remedy this issue. We won't even get into the fact that there is no Constitutional authority for the Federal Government to provide any funding of this type, outside the needs of national defense. Jim > -----Original Message----- > From: T. Daniel Crawford crawdad*exchange.vt.edu > [mailto:owner-chemistry() ccl.net] > Sent: Thursday, October 27, 2005 5:24 AM > To: Kress, Jim > Subject: CCL: Filters > > > Sent to CCL by: "T. Daniel Crawford" [crawdad!A!exchange.vt.edu] Jim, > > The only problem with this argument is that the government is > specifically > *encouraging* the development of commercial products with > such funding. > Indeed part of the point of federal and state grants is to > stimulate technological and economic development (cf. SBIR > grants). With this in mind, then, one should not consider > for-profit computational chemistry software development > unethical if one is not also willing to consider > university-based patents of new drug candidates similarly > unethical. At least the software developers can argue that > they actually produce a final product ready for delivery to > the consumer, unlike most patent-holders. > > On the other hand, the government does *not* usually intend > its funding to be continued beyond the initial R&D phase, but > instead to lead to financial independence once the product is > ready. Some software companies may continue to receive > direct grants or, more commonly, they may have private > arrangements with government-funded faculty at various > universities to include new code exclusively in the company's > program package. I would definitely call this "double dipping". > > -Daniel > > > On 10/27/05 1:54 AM, "Jim Kress ccl_nospam.:.kressworks.com" > wrote: > > > > > Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] > They're not > > working for free. Their using the government as an agent to take > > money from their neighbors to pay for their work (i.e. government > > grants). Then they sell the results of that work to the people who > > paid for it originally (i.e. taxpayers). > > > > That's called double dipping and it's immoral. > > > > Remember, all government money comes from us taxpayers. No matter > > what any government employee tells you, there is no money > tree in Washington. > > > > Jim > > > > > >> -----Original Message----- > >> From: Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt > >> [mailto:owner-chemistry/a\ccl.net] > >> Sent: Thursday, October 27, 2005 12:02 AM > >> To: Kress, Jim > >> Subject: CCL: Filters > >> > >> > >> Sent to CCL by: "Nuno A. G. Bandeira" > >> [nuno.bandeira**ist.utl.pt] Perry E. Metzger perry(a)piermont.com > >> wrote: > >> > >>> Much computational chemistry code, written with taxpayer > >> dollars, is > >>> not open source. One wonders why. > >> > >> I don't. It would be nice to have everything for free wouldn't it ? > >> Except people don't normally work for peanuts... > >> > >> > > -- > T. Daniel Crawford Department of Chemistry > crawdad At vt.edu Virginia Tech > www.chem.vt.edu/faculty/crawford.php > -------------------- PGP Public > Key at: http://www.chem.vt.edu/chem-dept/crawford/publickey.txt > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the () sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Oct 27 14:27:00 2005 From: "Crous Werner wcrous_+_sun.ac.za wcrous_+_sun.ac.za" To: CCL Subject: CCL:G: about ONIOM calculation Message-Id: <-29787-051027122949-3971-T+dJP6U8YraTnhTzhYB+Fw^-^server.ccl.net> X-Original-From: "Crous Werner " Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 27 Oct 2005 17:54:32 +0200 MIME-Version: 1.0 Sent to CCL by: "Crous Werner [wcrous:-:sun.ac.za]" If you are using Gaussian, use 0 before the Cartesian coordinates in the high level and -1 before the Cartesian coordinates in the low level. Then only the high level will be optimized. Werner -----Original Message----- > From: owner-chemistry%x%ccl.net [mailto:owner-chemistry%x%ccl.net] Sent: 27 October 2005 13:52 To: Crous, Werner Subject: CCL: about ONIOM calculation Sent to CCL by: yoana perez badel [yoa[*]fq.uh.cu] Hi members! Does anyone know how can I build an input file for ONIOM calculation if I want to optimized only the high level? No geometry optimization for the rest of the system. Thanks, yoana.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Oct 27 13:52:00 2005 From: "Jim Kress ccl_nospam---kressworks.com" To: CCL Subject: CCL:G: G: Filters; really Gaussian, Inc. and funding Message-Id: <-29786-051027133043-3345-cR15Ew3vlUy1Ij69p0eJug-#-server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 27 Oct 2005 13:30:21 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam##kressworks.com] With regard to the claims made about Gaussian self funding, let us look at a few excerpts from http://www.gaussian.com/g_brochures/g03_new.htm entitled "What's New in Gaussian 03" taken from the Gaussian web site. The numbers to the left with the ) are the references listed on the page from the Gaussian web site. 3) B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997). Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications The authors acknowledge the Consiglio Nazionale delle Ricerche (CNR) for financial support. No Gaussian Inc. here. 5) M. Cossi, N. Rega, G. Scalmani and V. Barone, J. Chem. Phys. 114, 5691 (2001). Polarizable dielectric model of solvation with inclusion of charge penetration effects The authors acknowledge - no one 6) M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem Phys. 117, 43 (2002). New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution The authors wish to thank M. J. Frisch ~Gaussian, Inc.! for helpful discussions (not money). The technical support by the CIMCF ~Centro Interdipartimentale di Metodologie Chimico-Fisiche, University of Naples! is also acknowledged. No Gaussian Inc. here. 18) H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001). Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals This work was supported by the Natural Science Foundation (CHE-9982156 and CHE-9874005), the Office of Naval Research (GAV), and Gaussian, Inc. We would like to acknowledge Professor Jack Simons for his input on a preliminary version of this manuscript. Note the use of government funding. 20) H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002). Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics This work was supported by the National Science Foundation (Grants Nos. CHE-9982156, CHE-9874005, and CHE-0131157), the Office of Naval Research ~GAV! and Gaussian, Inc. An allocation of computer time from the Center of High Performance Computing at the University of Utah is gratefully acknowledged. Note the use of government funding. 23) M. Klene, M. A. Robb, M. J. Frisch, and P. Celani, J. Chem. Phys. 113, 5653 (2000). Parallel implementation of the CI-vector evaluation in full CIÕCAS-SCF This work was supported in part by Gaussian Inc., PA, USA. All computations were carried out on an IBM SP2 funded jointly by IBM UK and HEFCE ~U.K.!. Note the 'in part' funding reference to Gaussian Inc. 52) F. Neese, J. Chem. Phys. 115, 11080 (2001). Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory The author acknowledges - no one 55) B. Mennucci, J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel, and P. J. Stephens, J. Phys. Chem. A 106, 6102 (2002). Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules One of us (P.J.S.) is grateful to the National Science Foundation for financial support (Grant CHE- 9902832). B.M and J.T are grateful to the Italian CNR (through Agenzia 2000 project) for financial support. Note the use of government funding. No Gaussian Inc. here. These are just a few of the examples I could easily acquire. The more recent references are either listed 'in prep' or in journals to which I do not have access. In any case, it would appear the claim of 'pure Gaussian funding' is overstated. So, Federal Government funding IS being used to develop Gaussian products, even if it is 'indirect', Gaussian still directly benefits from others being forced to provide money for this 'indirect' support. Jim > -----Original Message----- > From: frisch_+_gaussian.com (Michael Frisch) > [mailto:owner-chemistry###ccl.net] > Sent: Thursday, October 27, 2005 9:13 AM > To: Kress, Jim > Subject: CCL:G: Filters; really Gaussian, Inc. and funding > > > Sent to CCL by: frisch{:}gaussian.com (Michael Frisch) > > People are certainly entitled to their own opinions about our > company, but I think this discussion is based on some > assumptions which are just plain wrong. > > Gaussian, Inc. has been around for 18 years and has never > received any direct government grants. We were a > subcontractor in one SBIR grant given to another company ten > years ago, and we once received a small contract which paid > travel expenses for one person we work with to spend a few > weeks with us and put in a feature which a government lab > particularly wanted. We've paid for about 75 man-years of > work on our software over the past 15 years, and these two > small contracts account for about 1/2 man-year of that. The > rest, including absolutely everything we've done in the last > 10 years and 99.5% of what we've done in the last 15 years, > has been paid for out of license fees. > > Personally, I've worked on the software for over 20 years > without any government support for either my salary or > equipment I used. > > We do collaborate with various academic research groups, but > we subsidize their research both with cash (again coming from license > fees) and with the time of scientists employed by Gaussian, Inc. > who are paid from license fees. > > Thus, the implication that Gaussian's products have been > produced substantially or primarily with government funding > is simply wrong. > > This was an accurate statement about Gaussian 82, but I don't > see many questions on this list about that program -- people > seem to be using the versions we've produced in the last two > decades, for which the implication is false. > > Michael Frisch > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ### sign. You can also look up the X-Original-From: line > in the mail header.> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Thu Oct 27 15:02:00 2005 From: "Pierre Mignon pmignon%a%vub.ac.be" To: CCL Subject: CCL: about ONIOM calculation Message-Id: <-29788-051027113654-6168-yopgytowR7qih8psbDJGdQ*server.ccl.net> X-Original-From: Pierre Mignon Date: Thu, 27 Oct 2005 16:58:07 +0200 (CEST) Sent to CCL by: Pierre Mignon [pmignon##vub.ac.be] Dear, to fix an atom in a ONIOM calc., just put a _1 instead of a 0: there the 3rd atom is fixed during the optimization O 0 -1.0151 4.9644 6.9871 L O 0 -1.00218 -4.18768 -7.35687 L O -1 -0.48807 1.94161 8.17297 L O 0 4.03253 7.21318 -2.00075 L O 0 2.31836 -3.60358 -7.34025 L hope it helps, Pierre. > >Sent to CCL by: yoana perez badel [yoa[*]fq.uh.cu] >Hi members! >Does anyone know how can I build an input file for >ONIOM calculation if I want to optimized only the high >level? >No geometry optimization for the rest of the system. >Thanks, yoana.> > > > Mignon Pierre PhD Free University of Brussel (VUB) Dienst Algemene Chemie (ALGC) Pleinlaan, 2 1050 Brussels Belgium Tel + 32 2 629 33 15 Fax + 32 2 629 33 17 e-mail pmignon.*.vub.ac.be From owner-chemistry@ccl.net Thu Oct 27 15:37:00 2005 From: "Perry E. Metzger perry/./piermont.com" To: CCL Subject: CCL: Filters Message-Id: <-29789-051027104308-29755-taquGaRCuZgQZdOp2wtNPA-.-server.ccl.net> X-Original-From: "Perry E. Metzger" Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 10:43:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Perry E. Metzger" [perry,;,piermont.com] "jmmckel(-)attglobal.net" writes: > There is one overlying point that could be discussed, and that is "quality > control." How could this be discussed and proposed uniformally so as to > make people more comfortable about sharing code, and avoid being blamed and > yelled at for someone else's doing a bad job of _improving_ their own code? I've heard this "if I make my code open source, someone else may make it buggy and then I'll be blamed for it" myth over and over again. I have no idea what the origin of this idea is. I've never seen it in the real world. The entire worry is based on an inaccurate model of how open source works. A typical program that has users is not released only once, and it is not just kicked out of the cradle to fend for itself. In a typical open source project, the creator takes their code, puts a release up for download, and opens access to the source control system maintaining it. He or she then continues to release NEW VERSIONS OF THE PROGRAM. Users typically get their version of the program FROM THE MAINTAINERS, that is, typically, from the original author or the group that the original author spawned. Between releases, the maintainer typically gets lots of patches from various people. The maintainer gets the *choice* of whether to incorporate those patches into the main line of code development or not. The maintainer also gets the *choice* of whether or not to give third parties commit access to the source base, typically deciding to do so only when they've demonstrated that they're good enough to deserve such access. In other words, just because you've released a program doesn't mean you've ceased to have any control over its fate -- unless you've deliberately chosen to abandon it, at which point why are you complaining if others are altering it in ways you don't approve of? For someone to be releasing a version of "your" code regularly, there would have to be a serious fork in a source base -- someone else would have to believe it was important for them to separately maintain and release versions of your code. That usually only happens if a maintainer is not doing their job -- that is, if they are failing to release new versions of a program, failing to incorporate new functionality and bug fixes submitted by community members, etc. -- and it is a GOOD thing that under those circumstances it is possible for a project to fork, because it means that if someone abandons a program, others can continue to maintain it anyway. This whole idea that there is a serious issue with other people breaking your code if you release it as open source is strange -- it just doesn't happen in the real world of open source projects. I've been working on various open source projects for a very long time now, and if such things do happen, I have not seen them -- they are at best rare enough that they are not a serious issue. Even forks are rare, and once a program forks, it is fairly unheard of for people to blame the original author for what people have done after a fork. Perry From owner-chemistry@ccl.net Thu Oct 27 16:12:00 2005 From: "Perry E. Metzger perry() piermont.com" To: CCL Subject: CCL:G: Filters Message-Id: <-29790-051027102125-19038-4en44i+2IN8w6Fdp8qCNxg-,-server.ccl.net> X-Original-From: "Perry E. Metzger" Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 10:21:15 -0400 MIME-Version: 1.0 Sent to CCL by: "Perry E. Metzger" [perry(_)piermont.com] "Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt" writes: > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] > Perry E. Metzger perry(a)piermont.com wrote: > >> Much computational chemistry code, written with taxpayer dollars, is >> not open source. One wonders why. > > I don't. It would be nice to have everything for free wouldn't it ? > Except people don't normally work for peanuts... Er... 1) If something is paid for with tax money, the people working on it *were* paid. 2) Open source software developers generally *do* get compensated for their efforts, but generally not in the same way. For example, there are a lot of people who work full time on GCC (you know, the basis of that compiler that you compile Gaussian with under Linux -- you remember Linux, the open source OS that a lot of people around here use to run their simulations?) How do the GCC people get paid? It turns out that there are a lot of companies out there with serious interests in making sure GCC works well, and they pay people like the Code Sourcery and Red Hat folks to do the work. Linus Torvalds works full time on Linux, but Linux is not "sold" the way Windows is. Larry Wall works pretty much full time on Perl but again, Perl is given away. None of these people are starving. By the way, there is a great deal of misunderstanding in this community about what is important in "free" software. The "free as in you don't pay" part is unimportant. The part that is critical is "free, as in you get to do what you want with it." In other words, the "libre" aspect, rather than the "gratis" aspect, is the important part. Why is this? Because a program that unrestricted -- open source -- allows a large amount of community contribution. People can take the code and do new things with it in ways the creators did not anticipate. As with science itself, people get to build on each other's work, instead of having to re-invent everything from scratch every time. The result is far more progress than you could otherwise achieve. As an aside, something I don't understand at all is the astonishing amount of code in the computational chemistry community that combines the worst of both worlds. Groups will make their program available for free (thus depriving themselves of revenue to maintain it) but restrict the ability of third parties to use the code in creative ways (thus depriving themselves of the contributions of the community.) Perry From owner-chemistry@ccl.net Thu Oct 27 16:47:00 2005 From: "Perry E. Metzger perry^^piermont.com" To: CCL Subject: CCL: Filters Message-Id: <-29791-051027102631-19413-l4iRAdbn7vig3uvMbpFe7Q#%#server.ccl.net> X-Original-From: "Perry E. Metzger" Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 10:26:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Perry E. Metzger" [perry!=!piermont.com] "T. Daniel Crawford crawdad*exchange.vt.edu" writes: > The only problem with this argument is that the government is specifically > *encouraging* the development of commercial products with such funding. > Indeed part of the point of federal and state grants is to stimulate > technological and economic development (cf. SBIR grants). With this in > mind, then, one should not consider for-profit computational chemistry > software development unethical if one is not also willing to consider > university-based patents of new drug candidates similarly unethical. Some of us do indeed have trouble with the idea of someone taking tax money and then patenting something they developed with tax money. Whether it is legal or not is uninteresting -- the question is, should it be legal? The argument for providing tax dollars for research is that the public needs the benefits of the research -- but if the public pays, the public should get the end benefit too. I rather like the fact that the work of government employees on government time cannot be copyrighted. We should have similar rules about work paid for by government grants. If money is taken from venture capitalists to pay for research and development, it is natural that the results should be controlled by the people who paid for them. What is unnatural here is the notion that the "people" can pay for something (via the government) and then be charged a second time for the thing they already paid for. Perry From owner-chemistry@ccl.net Thu Oct 27 17:22:00 2005 From: "Mehdi Bounouar mehdi.bounouar .. ch.tum.de" To: CCL Subject: CCL: filters Message-Id: <-29792-051027132350-31097-V2WeDp11svQWSImyjMy7BQ-.-server.ccl.net> X-Original-From: Mehdi Bounouar Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 27 Oct 2005 18:26:32 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Mehdi Bounouar [mehdi.bounouar[]ch.tum.de] >Why are people complaining about getting something for free? If you don't >like aspects about the distribution the package of group X, write your own >open-source package, or improve upon someone elses. Any volunteers to >write an efficient integral package? OK. Uh-oh, it works on Suns and IBMs, but not >on SGIs or HP. It works with RedHat, but not with Mandrake or Debian. I can't >find optimized BLAS libraries. How come it core dumps every time I try to do an >f-type integral? Version 4.2.3 of compiler X on machine Y has a bug. Are >you willing to provide support for this free program in perpetuity? In >biology, most mutations are non-viable. Sorry for my 2 cents, but what you said previously, is exactly why people defend and would like to see more open source programs. If G.inc don't care about implementing or correcting something for comercial reason or other you would have basically to pay them to do so (Mr. Frisch previous mail). From owner-chemistry@ccl.net Thu Oct 27 17:57:01 2005 From: "Silviu Zilberman silviu^Princeton.EDU" To: CCL Subject: CCL: Frequencies + intensities (IR, Raman) Message-Id: <-29793-051027112608-27594-d/2jGWKT4UoMSAmG4rFWjw_._server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Oct 2005 16:50:30 +0200 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu[*]Princeton.EDU] Try PWSCF, it's a well established code, distributed for free. www.pwscf.org Cheers, Silviu. BOUYER Frédéric 153746 FB153746]-[ATIL.CEA.FR wrote: > Dear CCLers, > > I would like to know if there is software that can calculate > frequencies (phonons) of solids AND intensities (IR and Raman). > > Many thanks to let me known if those software exist. > > With best regards, > > Frederic > From owner-chemistry@ccl.net Thu Oct 27 18:32:00 2005 From: "Richard Wood rwoodphd++msn.com" To: CCL Subject: CCL:G: Filters Message-Id: <-29794-051027095405-10954-A4LF5KN6L1W1waExyfCpww/a\server.ccl.net> X-Original-From: "Richard Wood" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Thu, 27 Oct 2005 09:54:00 -0400 MIME-Version: 1.0 Sent to CCL by: "Richard Wood" [rwoodphd*|*msn.com] But most of the users of Gaussian aren't paying for it themselves, they are paying for it via grant money. And we're paying for our own grants. Thus, we're double dipping too. Richard ----- Original Message ----- > From: "Jim Kress ccl_nospam.:.kressworks.com" To: "Wood, Richard L. " Sent: Thursday, October 27, 2005 1:54 AM Subject: CCL: Filters > > Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] > They're not working for free. Their using the government as an agent to > take money from their neighbors to pay for their work (i.e. government > grants). Then they sell the results of that work to the people who paid > for > it originally (i.e. taxpayers). > > That's called double dipping and it's immoral. > > Remember, all government money comes from us taxpayers. No matter what > any > government employee tells you, there is no money tree in Washington. > > Jim > Richard L. Wood, Ph. D. Computational Chemist Cockeysville, MD 21030 rwoodphd*_*yahoo.com > >> -----Original Message----- >> From: Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt >> [mailto:owner-chemistry/a\ccl.net] >> Sent: Thursday, October 27, 2005 12:02 AM >> To: Kress, Jim >> Subject: CCL: Filters >> >> >> Sent to CCL by: "Nuno A. G. Bandeira" >> [nuno.bandeira**ist.utl.pt] Perry E. Metzger >> perry(a)piermont.com wrote: >> >> > Much computational chemistry code, written with taxpayer >> dollars, is >> > not open source. One wonders why. >> >> I don't. It would be nice to have everything for free wouldn't it ? >> Except people don't normally work for peanuts... >> >> >> -- >> Nuno A. G. Bandeira, AMRSC >> Graduate researcher and molecular sculptor Inorganic and >> Theoretical Chemistry Group, Faculty of Science University of >> Lisbon - C8 building, Campo Grande, >> 1749-016 Lisbon,Portugal >> http://cqb.fc.ul.pt/intheochem/nuno.html >> Doctoral student === IST,Lisbon >> -- >> >> >> -- >> No virus found in this outgoing message. >> Checked by AVG Free Edition. >> Version: 7.1.361 / Virus Database: 267.12.5/149 - Release >> Date: 25-10-2005 >> >> >> >> -= This is automatically added to each message by the mailing >> script =- >> To recover the email address of the author of the message, >> please change> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> -+-+-+-+-+> > > > From owner-chemistry@ccl.net Thu Oct 27 19:07:00 2005 From: "Antoine FORTUNE Antoine.Fortune^_^ujf-grenoble.fr" To: CCL Subject: CCL: COMFA =?ISO-8859-1?Q?q=B2?= Message-Id: <-29795-051027103538-25593-m7KunJu3S8j51Odnr7nSgA#,#server.ccl.net> X-Original-From: Antoine FORTUNE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Oct 2005 13:50:48 +0200 MIME-Version: 1.0 Sent to CCL by: Antoine FORTUNE [Antoine.Fortune- -ujf-grenoble.fr] Hi all, I'm working with sybyl MSS to do comfa study. As I run a PLS, sybyl gives r² value in the report. Where / how can i get the q² value ? It's not in the report log. Thank's Antoine From owner-chemistry@ccl.net Thu Oct 27 19:42:00 2005 From: "Aaron Deskins ndeskins(~)purdue.edu" To: CCL Subject: CCL:G: Filters Message-Id: <-29796-051027101326-18409-hTitDK8LdE2528rtmp+xtg[a]server.ccl.net> X-Original-From: Aaron Deskins Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 27 Oct 2005 09:13:21 -0500 MIME-Version: 1.0 Sent to CCL by: Aaron Deskins [ndeskins[]purdue.edu] Jim Kress ccl_nospam.:.kressworks.com wrote: >Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] >They're not working for free. Their using the government as an agent to >take money from their neighbors to pay for their work (i.e. government >grants). Then they sell the results of that work to the people who paid for >it originally (i.e. taxpayers). > >That's called double dipping and it's immoral. > >Remember, all government money comes from us taxpayers. No matter what any >government employee tells you, there is no money tree in Washington. > >Jim > > > This topic seems mostly to come down to a discussion of the merits of free-market capitalism versus socialism. Who does work better: profit-minded citizens or government paid workers? Of course it depends, but I think if Gaussian was never commercialized, then we all very well could have been stuck using Gaussian 86. From owner-chemistry@ccl.net Thu Oct 27 20:17:00 2005 From: "Michael K. Gilson gilson-.-umbi.umd.edu" To: CCL Subject: CCL: Filters Message-Id: <-29797-051027141119-20464-v/4Cna/TB11siM7Ukq+0lg(~)server.ccl.net> X-Original-From: "Michael K. Gilson" Content-transfer-encoding: 7BIT Content-type: text/plain; format=flowed; charset=ISO-8859-1 Date: Thu, 27 Oct 2005 13:10:08 -0400 MIME-version: 1.0 Sent to CCL by: "Michael K. Gilson" [gilson!^!umbi.umd.edu] I just want to put in a supportive word about the GAMESS project. GAMESS has been very valuable in some of our projects, and the fact that it is free has been a big help. In addition, the GAMESS people were generous in helping us climb the initial learning curve. Regards, Mike From owner-chemistry@ccl.net Thu Oct 27 20:53:01 2005 From: "Alex. A. Granovsky gran ~~ classic.chem.msu.su" To: CCL Subject: CCL: help needed Message-Id: <-29798-051027140211-17474-6hzGHBHSjCzGbCJ5wTw4ug+/-server.ccl.net> X-Original-From: "Alex. A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 27 Oct 2005 21:53:13 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex. A. Granovsky" [gran^classic.chem.msu.su] Hi, > Sadly, you are wrong on this. Windows has a number of very serious > design flaws, especially in things like the virtual memory management > subsystem, which seriously compromise performance. For example, it is > difficult to do the sort of "memory for disk I/O" tradeoff that you do > on most Unix systems under Windows because the ability to tune buffer > cache policy is extremely limited. It is easy to put Windows into > situations where it becomes I/O bound even though there is enormous > amounts of memory available for caching. The statements above are no more than lore, which are definitely not based on the results of any serious comparison, and only show that people usually do not know and do not make use of advanced Windows memory management and I/O features. If one would be really interested in Windows vs. Linux performance, it is a good idea to use PC GAMESS as the benchmark as it is equally highly tuned both for Windows and Linux. In most cases, there will not be any performance difference at all, in some cases Windows will perform better. It is not the problem at all to create an input file which will put Linux memory & I/O subsystems down. The same is true for Windows to some degree. I personally do not aware of any (and doubt if it is possible at all) good implementation of memory management in any OS for the case of simultaneous heavy I/O and memory load. Nevertheless, Windows has much more advanced memory and I/O API than Linux and its proper use allows one to write programs which are really efficient. Regards, Alex Granovsky From owner-chemistry@ccl.net Thu Oct 27 21:28:01 2005 From: "Chimica Teorica teorica.ch%unito.it" To: CCL Subject: CCL: Frequencies + intensities (IR, Raman) Message-Id: <-29799-051027141220-20729-l7JbWj9EZhG5U+EyJp+mmw##server.ccl.net> X-Original-From: Chimica Teorica Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 19:34:05 +0200 MIME-Version: 1.0 Sent to CCL by: Chimica Teorica [teorica.ch],[unito.it] The development version of CRYSTAL computes frequencies and intensities at Gamma. See http://www.crystal.unito.it ==> new developments CRYSTAL support team Torino From owner-chemistry@ccl.net Thu Oct 27 22:02:00 2005 From: "Konstantin Kudin konstantin_kudin||yahoo.com" To: CCL Subject: CCL: Filters Message-Id: <-29800-051027161600-13363-Jw17QOU1RiSfNmdS5aG23w-#-server.ccl.net> X-Original-From: Konstantin Kudin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 27 Oct 2005 13:15:49 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Konstantin Kudin [konstantin_kudin:_:yahoo.com] --- "T. Daniel Crawford crawdad*exchange.vt.edu" wrote: > > On the other hand, the government does *not* usually intend its > funding to > be continued beyond the initial R&D phase, but instead to lead to > financial > independence once the product is ready. Some software companies may > continue to receive direct grants or, more commonly, they may have > private > arrangements with government-funded faculty at various universities > to > include new code exclusively in the company's program package. I > would > definitely call this "double dipping". In heated discussions like this it helps a bit to understand the realities of producing a polished software package. As such, "The Mythical Man-Month" by Fred Brooks is highly recommended as a good introduction. Here is a relevant piece from the book review taken from { http://www.glenmccl.com/misc_005.htm } "A program is something you might quickly put together in a few hours or days or weeks. But to take the additional two steps of coming up with a programming system or programming product is a lot of additional work, on the order of 3X as Brooks describes it. Each of these steps is independent, therefore Brooks talks about a 9X ratio of cost between a program and a programming systems product." Now, the important question is who is going to cover the 8/9th (or even only 2/3rds) of the total development cost of a highly integrated package. Somehow no grants usually cover such efforts ... Konstantin __________________________________ Yahoo! FareChase: Search multiple travel sites in one click. http://farechase.yahoo.com From owner-chemistry@ccl.net Thu Oct 27 22:37:00 2005 From: "Eric Bennett benne278 _ umn.edu" To: CCL Subject: CCL:G: Filters; really Gaussian, Inc. and funding Message-Id: <-29801-051027150337-28056-oZyCmmi1Zi6Saa9t56UyEA===server.ccl.net> X-Original-From: Eric Bennett Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Oct 2005 14:04:50 -0500 MIME-Version: 1.0 Sent to CCL by: Eric Bennett [benne278^-^umn.edu] Jim Kress wrote: >Sent to CCL by: "Jim Kress" [ccl_nospam##kressworks.com] >With regard to the claims made about Gaussian self funding, let us look at a >few excerpts from > >http://www.gaussian.com/g_brochures/g03_new.htm > >entitled "What's New in Gaussian 03" taken from the Gaussian web site. The >numbers to the left with the ) are the references listed on the page from >the Gaussian web site. > > >3) B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 >(1997). > >Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and >in Ionic Solutions >with a Unified Integral Equation Method: Theoretical Bases, Computational >Implementation, and Numerical Applications > >The authors acknowledge the Consiglio Nazionale delle Ricerche (CNR) for >financial support. No Gaussian Inc. here. > > > Let's look at your first citation. None of these authors works for Gaussian as far as I can tell. Are you saying that if an academic team funded by government money develops a new algorithm and then makes their algorithm public (as they should) anybody who later IMPLEMENTS the algorithm is required to give their implementation away? If an academic team develops a key assay for inhibition of an enzyme, and a pharmaceutical company uses this assay during the course of drug development, are you going to deny them a patent because they relied on a procedure that was developed using public funds, even though the drug company did not receive any of those funds? Or recast in more computational terms, are you saying government-funded work comes with a GPL-style license? I could be wrong, but I think most people would say it comes with a BSD-style license. Or is there some more direct connection between the authors of this paper and Gaussian than I'm aware of? -Eric Bennett From owner-chemistry@ccl.net Thu Oct 27 23:12:01 2005 From: "frisch#gaussian.com (Michael Frisch)" To: CCL Subject: CCL:G: Filters; really Gaussian, Inc. and funding Message-Id: <-29802-051027162150-18959-x3mP5+jP8Fd5l0jGtHKbAA|server.ccl.net> X-Original-From: frisch[-]gaussian.com (Michael Frisch) Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Oct 2005 16:18:10 -0400 Mime-Version: 1.0 Sent to CCL by: frisch _ gaussian.com (Michael Frisch) On Thu, Oct 27, 2005 at 01:30:21PM -0400, Jim Kress ccl_nospam---kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam##kressworks.com] > With regard to the claims made about Gaussian self funding, let us look at a > few excerpts from Mr. Kress finds some papers which either a) we cite for relevent theory but do not describe work which involved the development of code when went into Gaussian, b) a couple of papers from our Italian collaborators which should acknowledge our support and didn't, and c) some papers in which the people writing code were supported by Gaussian but there was support for other aspects of the work from other sources. I don't deny that there are many collaborative projects in which the government pays for some of the research, usually in a grant which is for applications to a particular problem and NOT for code development, and Gaussian, Inc. also pays for some of the work and/or does some of the work ourselves. This is always disclosed in the relevent grant proposals, along with the implications for intellectual property, and done with the prior approval of the funding agency. All scientific conclusions from this research, and from research entirely funded by Gaussian, Inc. are published in the open literature. The code implementing the models is done as modifications to our software and is owned by us, but in most cases if the government were to fund the research "from scratch" without use of Gaussian's software and without the participation of scientists from Gaussian, Inc., the same papers in the literature would require far more government funds to produce. This is presumably why this sort of arrangement is acceptable to the funding agencies. In some cases, funding has been made available from programs which are intended for universities but which REQUIRE in-kind or direct support > from industry, such as STTRs and similar programs in other countries. I'm also a little confused as to implicit assumption that any work supposedly paid for by the Italian government (as implied by one of the examples) should be free to people in the US, or vice versa. To "protect" taxpayer-produced software would appear to require having some software which was free only in the US but costs money when used elsewhere, others which would be free only in Japan, etc. However, Mr. Kress seems happy to demand that what he thinks Italian taxpayers paid for should be free to him. Mike From owner-chemistry@ccl.net Thu Oct 27 23:47:01 2005 From: "RMC Biosciences, Inc. rcasey(0)rmcbiosciences.com" To: CCL Subject: CCL:G: Filters Message-Id: <-29803-051027160719-5066-o6QdU0kPSCDdHYuddmRVVA||server.ccl.net> X-Original-From: "RMC Biosciences, Inc." Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Thu, 27 Oct 2005 13:12:44 -0600 MIME-Version: 1.0 Sent to CCL by: "RMC Biosciences, Inc." [rcasey[#]rmcbiosciences.com] Hey Guys, Any chance you could take this offline? Would really appreciate it. Thx. Regards, Richard Casey ----- Original Message ----- > From: "Jim Kress ccl_nospam+*+kressworks.com" To: "Casey, Richard " Sent: Thursday, October 27, 2005 10:22 AM Subject: CCL:G: Filters > > Sent to CCL by: "Jim Kress" [ccl_nospam() kressworks.com] > Daniel and Nuno, > > Gaussian and the other commercial entities have used or are using force > (the > government) to compel their neighbors, friends, relatives, people unknown > to > them in other states, etc. to reduce those peoples standard of living in > order to fund Gaussian and the other commercial entities activities > through > grants that support their development, either from universities or > in-house, > for people and for infrastructure. They then turn around and sell the > results of those activities back to the same people who were forced to pay > for them in the first place. They also impose price increases > ('upgrades') > on the users who then get even more taxpayer money to pay for those. > > It's an endless cycle with the loser being the average citizen who is > being > slowly bled to death to support the research activities of people in > Universities and Government and at Gaussian and the other commercial > entities who use their work. > > The SBR, university 'patents', and any other taxpayer funded program > suffer >> from the same moral issues. > > Work derived from taxpayer funding should be freely available to those > taxpayers who have paid for it. That is the case with GAMESS, with NCARS > CAM3 and MAGICC, Jay Ponder's Tinker, and other codes. That is the way it > should be. > > Profiteering by Gaussian and the other commercial entities should not be > allowed. I will be speaking to my congressman to explore current law as > well as proposing future law that will remedy this issue. > > We won't even get into the fact that there is no Constitutional authority > for the Federal Government to provide any funding of this type, outside > the > needs of national defense. > > Jim > >> -----Original Message----- >> From: T. Daniel Crawford crawdad*exchange.vt.edu >> [mailto:owner-chemistry^ccl.net] >> Sent: Thursday, October 27, 2005 5:24 AM >> To: Kress, Jim >> Subject: CCL: Filters >> >> >> Sent to CCL by: "T. Daniel Crawford" [crawdad!A!exchange.vt.edu] Jim, >> >> The only problem with this argument is that the government is >> specifically >> *encouraging* the development of commercial products with >> such funding. >> Indeed part of the point of federal and state grants is to >> stimulate technological and economic development (cf. SBIR >> grants). With this in mind, then, one should not consider >> for-profit computational chemistry software development >> unethical if one is not also willing to consider >> university-based patents of new drug candidates similarly >> unethical. At least the software developers can argue that >> they actually produce a final product ready for delivery to >> the consumer, unlike most patent-holders. >> >> On the other hand, the government does *not* usually intend >> its funding to be continued beyond the initial R&D phase, but >> instead to lead to financial independence once the product is >> ready. Some software companies may continue to receive >> direct grants or, more commonly, they may have private >> arrangements with government-funded faculty at various >> universities to include new code exclusively in the company's >> program package. I would definitely call this "double dipping". >> >> -Daniel >> >> >> On 10/27/05 1:54 AM, "Jim Kress ccl_nospam.:.kressworks.com" >> wrote: >> >> > >> > Sent to CCL by: "Jim Kress" [ccl_nospam%a%kressworks.com] >> They're not >> > working for free. Their using the government as an agent to take >> > money from their neighbors to pay for their work (i.e. government >> > grants). Then they sell the results of that work to the people who >> > paid for it originally (i.e. taxpayers). >> > >> > That's called double dipping and it's immoral. >> > >> > Remember, all government money comes from us taxpayers. No matter >> > what any government employee tells you, there is no money >> tree in Washington. >> > >> > Jim >> > >> > >> >> -----Original Message----- >> >> From: Nuno A. G. Bandeira nuno.bandeira_-_ist.utl.pt >> >> [mailto:owner-chemistry/a\ccl.net] >> >> Sent: Thursday, October 27, 2005 12:02 AM >> >> To: Kress, Jim >> >> Subject: CCL: Filters >> >> >> >> >> >> Sent to CCL by: "Nuno A. G. Bandeira" >> >> [nuno.bandeira**ist.utl.pt] Perry E. Metzger perry(a)piermont.com >> >> wrote: >> >> >> >>> Much computational chemistry code, written with taxpayer >> >> dollars, is >> >>> not open source. One wonders why. >> >> >> >> I don't. It would be nice to have everything for free wouldn't it ? >> >> Except people don't normally work for peanuts... >> >> >> >> >> >> -- >> T. Daniel Crawford Department of Chemistry >> crawdad At vt.edu Virginia Tech >> www.chem.vt.edu/faculty/crawford.php >> -------------------- PGP Public >> Key at: http://www.chem.vt.edu/chem-dept/crawford/publickey.txt >> >> >> >> -= This is automatically added to each message by the mailing >> script =- To recover the email address of the author of the >> message, please change the strange characters on the top line >> to the ^ sign. You can also look up the X-Original-From: line >> in the mail header.> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> -+-+-+-+-+> > >