From owner-chemistry@ccl.net Thu Jan 8 13:08:01 2015 From: "Jerome Kieffer Jerome.Kieffer#terre-adelie.org" To: CCL Subject: CCL: Any regrets open-sourcing your programs? Message-Id: <-50876-150107030905-1647-VCM3LvqFtjKCqophItxdlA|,|server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 7 Jan 2015 09:08:47 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [Jerome.Kieffer|-|terre-adelie.org] On Tue, 6 Jan 2015 13:13:13 +0100 "uekstrom/./gmail.com uekstrom/./gmail.com" wrote: > I am involved in a discussion about open source scientific software. Of > course there are well known arguments on "both sides" in this debate. Is > there anyone on CCL who regret publishing their code under an open source* > license? Did it affect your scientific or commercial career negatively in > any way? I have been developing scientific software inside a big company (i.e. not released) and went on as software developer for a public organization where I could chose any open source license. My work gained much more visiblility and recognition since it is released (in open-source). The only issue I got was with a private company which decided not to integrate my scientific code because of its viral GPL licence. This private company choose another closed-source code. Since then, I prefer the very liberal MIT license for most of my new projects... which is easy as my salary is provided by a public institution. It also turned out that my former students had little problem to find "more permanent" jobs thanks to their contribution to public projects: not that the project was particularly good but they can proof to future employer their technical skills on "real life" work. Using publicly hosted VCS like GitHub helps really for code sharing and getting external contributions. Cheers, -- Jerome Kieffer From owner-chemistry@ccl.net Thu Jan 8 13:43:00 2015 From: "Kaushik Hatua kaushikhatua**yahoo.in" To: CCL Subject: CCL: relaxed PED Message-Id: <-50877-150108124720-1624-qvNPBSE1TmpeMbMkm9ygZQ++server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="_79BE1091-F04C-49D2-9F1B-F19EA1222003_" Date: Thu, 8 Jan 2015 23:17:10 +0530 MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua-,-yahoo.in] --_79BE1091-F04C-49D2-9F1B-F19EA1222003_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="Windows-1252" Can anybody have sample input for relaxed PES. I face some problem in my in= put where I want to calculate the relaxed PES of a Lewis acid base adduct N= H3-BH3 varying the N-B distance. The scan variable starts from 1.00. I add = 40 steps with step size 0.01. After completion of the job I found only eigh= t points. I am supposed to 40 points. Any help wii be appreciated. Sent from Nokia Lumia = --_79BE1091-F04C-49D2-9F1B-F19EA1222003_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="Windows-1252"
Can anybody have sample input for relaxed PES. I f= ace some problem in my input where I want to calculate the relaxed PES of a= Lewis acid base adduct NH3-BH3 varying the N-B distance. The scan variable= starts from 1.00. I add 40 steps with step size 0.01. After completion of = the job I found only eight points. I am supposed to 40 points. Any help wii= be appreciated.

Sent from Nokia Lumia
= --_79BE1091-F04C-49D2-9F1B-F19EA1222003_-- From owner-chemistry@ccl.net Thu Jan 8 14:46:01 2015 From: "Igors Mihailovs igors.mihailovs0^^^gmail.com" To: CCL Subject: CCL: relaxed PED Message-Id: <-50878-150108144112-28051-6B+q8iuLoo9qqyczmVCjlw###server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e0158bf4c9be621050c293831 Date: Thu, 8 Jan 2015 21:40:46 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0(-)gmail.com] --089e0158bf4c9be621050c293831 Content-Type: text/plain; charset=UTF-8 Good day! Which program do You use? With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-01-08 19:47 GMT+02:00 Kaushik Hatua kaushikhatua**yahoo.in < owner-chemistry^^ccl.net>: > Can anybody have sample input for relaxed PES. I face some problem in my > input where I want to calculate the relaxed PES of a Lewis acid base adduct > NH3-BH3 varying the N-B distance. The scan variable starts from 1.00. I add > 40 steps with step size 0.01. After completion of the job I found only > eight points. I am supposed to 40 points. Any help wii be appreciated. > > Sent from Nokia Lumia > --089e0158bf4c9be621050c293831 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Good day!

Which program do You use?
<= div class=3D"gmail_extra">
With best wishes,
Igors Mihailovs (engineer)<= br>
Institute of Solid State Physics
University of = Latvia


2015-01-08 19:47 GMT+02:00 Kaushik Hatua kau= shikhatua**yahoo.in <<= a href=3D"mailto:owner-chemistry^^ccl.net" target=3D"_blank">owner-chemistry= ^^ccl.net>:
Can anybody have sam= ple input for relaxed PES. I face some problem in my input where I want to = calculate the relaxed PES of a Lewis acid base adduct NH3-BH3 varying the N= -B distance. The scan variable starts from 1.00. I add 40 steps with step s= ize 0.01. After completion of the job I found only eight points. I am suppo= sed to 40 points. Any help wii be appreciated.

Sent from Nokia Lumia=

--089e0158bf4c9be621050c293831-- From owner-chemistry@ccl.net Thu Jan 8 23:17:01 2015 From: "Partha Sengupta anapspsmo%a%gmail.com" To: CCL Subject: CCL: Molecular orbital Message-Id: <-50879-150108231529-15447-pBFloIFdjH7u0FM3Q8iCYg,+,server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11c3d124da59e4050c3067cd Date: Fri, 9 Jan 2015 09:45:23 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo**gmail.com] --001a11c3d124da59e4050c3067cd Content-Type: text/plain; charset=UTF-8 Friends, Is it possible that antibonding sigma orbital (sigma*) has lower energy (stable compared to pi*) than pi antibonding orbital? Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a11c3d124da59e4050c3067cd Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, Is it possible that antibonding sigma orbita= l (sigma*) has lower energy (stable compared to pi*) than pi antibonding or= bital?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Viv= ekananda Mahavidyalaya, Burdwan
--001a11c3d124da59e4050c3067cd--