From owner-chemistry@ccl.net Thu May 31 16:11:01 2012 From: "Krishna Kuben Govender kk.govender[*]gmail.com" <owner-chemistry.@.server.ccl.net> To: CCL Subject: CCL: Ionization potential Gaussian 09 Message-Id: <-47016-120531160942-5064-R8tSXgpo7fOe8TzbI3M3xw.@.server.ccl.net> X-Original-From: "Krishna Kuben Govender" <kk.govender*o*gmail.com> Date: Thu, 31 May 2012 16:09:40 -0400 Sent to CCL by: "Krishna Kuben Govender" [kk.govender---gmail.com] Good day all CCL users, I have a problem with obtaining the ionization potential for some of the simulations which I have run. I have optimized my molecules using the MO6-2X level of theory. A sample of the optimization input: # opt m062x/6-311++g(3df,2p) geom=connectivity I have verified that my final optimized structure lies at a minima with no imaginary frequencies. Next I tried to calculate the ionization potential using: # m062x/6-311++g(3df,2p) geom=connectivity ept But this simulation crashes with an error: Internal consistency failure #1 in ROv08. I've also tried ept=readorbitals, but this has produced the same error. What are I doing wrong? Do I perhaps need to read in the checkpoint file from my optimization run when doing this ionization potential calculation. I'd really appreciate any assistance. Thank you Krishna Govender Scientific Computing Research Unit University of Cape Town Cape Town South Africa Visiting student University of Minnesota Minneapolis Minnesota United States of America From owner-chemistry@ccl.net Thu May 31 21:51:00 2012 From: "Jesse A. Gordon jesse.gordon:+:dotmatics.com" <owner-chemistry(-)server.ccl.net> To: CCL Subject: CCL: Dotmatics starts up mobile strategy with iPad app Message-Id: <-47017-120531164241-11491-DPaXH9MIEG7pNEV28c+ujA(-)server.ccl.net> X-Original-From: "Jesse A. Gordon" <jesse.gordon[A]dotmatics.com> Date: Thu, 31 May 2012 16:42:37 -0400 Sent to CCL by: "Jesse A. Gordon" [jesse.gordon||dotmatics.com] (As published in FierceBioTech): With plans to appeal to a new generation of scientists, U.K.-based R&D software firm Dotmatics has launched a free iPad app. The app is a chemical-structure editor optimized for the popular tablet. And though the app costs zilch, the company expects that putting its technology in the hands of scientists for free will pay off down the road, Stephen Gallagher, director and CEO of Dotmatics, explains to FierceBiotechIT. Elemental, the company's iPad app, became available on May 7, Gallagher says. The app offers the ability visualize, sketch and alter chemical structures. Designed to operate with the tablet device's touch screen, the app enables users to build complex compounds and move around the atoms and elements that appear on the screen. Less than a month since the app launched, there have been more than 1,000 downloads of the software, he says. The development of the app at Dotmatics reflects demand for R&D software that people can use on any computing platform they like. Like companies in other industries have done, Dotmatics has chosen the iPad as the first tablet for which to release a mobile app. And, also similar to other companies' mobile app strategies, Dotmatics hopes that users will eventually adopt the group's paid software, Gallagher says. "The majority of products we sell are web-based tools," says Gallagher, whose company provides software to more than half of the world's largest biopharma groups. "So you can already access those tools from an iPad or an iPhone. And we've got customers telling us that [they] need software that is available from every single platform." The company, which has offices in the Boston area and San Diego, aims to develop additional iPad apps as more of its customers adopt the tablet, Gallagher says. The next one could be an iPad app version of the company's electronic laboratory notebook (ELN) software, he adds. "Going forward, it's going to be a big part" of our product-development strategy. Founded in 2005 with technology developed at Merck ($MRK), Dotmatics has been growing rapidly as more science-based businesses in pharma and other industries adopt the company's web-based tools, which require less internal IT management than software that customers operate on their own servers. - here's more info on the app: http://www.dotmatics.com/products/elemental/ See: http://www.fiercebiotechit.com/signup?sourceform=Viral-Tynt-FierceBiotechIT-FierceBiotechIT From owner-chemistry@ccl.net Thu May 31 22:26:00 2012 From: "Jesse Gordon jesse.gordon^_^dotmatics.com" <owner-chemistry|,|server.ccl.net> To: CCL Subject: CCL: Dotmatics starts up mobile strategy with iPad app Message-Id: <-47018-120531164251-11597-V0oBIhF+iESIL7QqOQWP2g|,|server.ccl.net> X-Original-From: Jesse Gordon <jesse.gordon[*]dotmatics.com> Content-Type: multipart/alternative; boundary=f46d04088de3d53b3604c15b1ba1 Date: Thu, 31 May 2012 16:42:39 -0400 MIME-Version: 1.0 Sent to CCL by: Jesse Gordon [jesse.gordon%%dotmatics.com] --f46d04088de3d53b3604c15b1ba1 Content-Type: text/plain; charset=ISO-8859-1 (As published in FierceBioTech): With plans to appeal to a new generation of scientists, U.K.-based R&D software firm Dotmatics has launched a free iPad app. The app is a chemical-structure editor optimized for the popular tablet. And though the app costs zilch, the company expects that putting its technology in the hands of scientists for free will pay off down the road, Stephen Gallagher, director and CEO of Dotmatics, explains to FierceBiotechIT. Elemental, the company's iPad app, became available on May 7, Gallagher says. The app offers the ability visualize, sketch and alter chemical structures. Designed to operate with the tablet device's touch screen, the app enables users to build complex compounds and move around the atoms and elements that appear on the screen. Less than a month since the app launched, there have been more than 1,000 downloads of the software, he says. The development of the app at Dotmatics reflects demand for R&D software that people can use on any computing platform they like. Like companies in other industries have done, Dotmatics has chosen the iPad as the first tablet for which to release a mobile app. And, also similar to other companies' mobile app strategies, Dotmatics hopes that users will eventually adopt the group's paid software, Gallagher says. "The majority of products we sell are web-based tools," says Gallagher, whose company provides software to more than half of the world's largest biopharma groups. "So you can already access those tools from an iPad or an iPhone. And we've got customers telling us that [they] need software that is available from every single platform." The company, which has offices in the Boston area and San Diego, aims to develop additional iPad apps as more of its customers adopt the tablet, Gallagher says. The next one could be an iPad app version of the company's electronic laboratory notebook (ELN) software, he adds. "Going forward, it's going to be a big part" of our product-development strategy. Founded in 2005 with technology developed at Merck ($MRK), Dotmatics has been growing rapidly as more science-based businesses in pharma and other industries adopt the company's web-based tools, which require less internal IT management than software that customers operate on their own servers. - here's more info on the app: http://www.dotmatics.com/products/elemental/ See: http://www.fiercebiotechit.com/signup?sourceform=Viral-Tynt-FierceBiotechIT-FierceBiotechIT ===================================== Jesse Gordon Application Scientist Dotmatics Inc. 400 West Cummings Park #5450, Woburn MA 01801 T: +1 781-305-3114 M: +1-617-320-6989 Email: jesse.gordon(0)dotmatics.com Skype: jessegordon ====================================== See the latest in Dotmatics Suite of Solutions at: Booth #19 at the World Pharma Congress, June 5-7, 2012. Loews Philadelphia Hotel, Philadelphia, PA -- Disclaimer: This electronic mail and its attachments are intended solely for the person(s) to whom they are addressed and contain information which is confidential or otherwise protected from disclosure, except for the purpose for which they are intended. Dissemination, distribution, or reproduction by anyone other than the intended recipients is prohibited and may be illegal. If you are not an intended recipient, please immediately inform the sender and return the electronic mail and its attachments and destroy any copies which may be in your possession. Dotmatics Limited screens electronic mails for viruses but does not warrant that this electronic mail is free of any viruses. Dotmatics Limited accepts no liability for any damage caused by any virus transmitted by this electronic mail. Dotmatics Limited is registered in England & Wales No. 5614524 with offices at The Old Monastery, Windhill, Bishops Stortford, Herts, CM23 2ND, UK. --f46d04088de3d53b3604c15b1ba1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable <p>(As published in FierceBioTech):</p><p>With plans to appeal to a new gen= eration of scientists, U.K.-based R&D software firm Dotmatics has launc= hed a free iPad app. The app is a chemical-structure editor optimized for t= he popular tablet. And though the app costs zilch, the company expects that= putting its technology in the hands of scientists for free will pay off do= wn the road, Stephen Gallagher, director and CEO of Dotmatics, explains to = FierceBiotechIT.<br> =A0<br>Elemental, the company's iPad app, became available on May 7, Ga= llagher says. The app offers the ability visualize, sketch and alter chemic= al structures. Designed to operate with the tablet device's touch scree= n, the app enables users to build complex compounds and move around the ato= ms and elements that appear on the screen. Less than a month since the app = launched, there have been more than 1,000 downloads of the software, he say= s.<br> =A0<br>The development of the app at Dotmatics reflects demand for R&D = software that people can use on any computing platform they like. Like comp= anies in other industries have done, Dotmatics has chosen the iPad as the f= irst tablet for which to release a mobile app. And, also similar to other c= ompanies' mobile app strategies, Dotmatics hopes that users will eventu= ally adopt the group's paid software, Gallagher says.<br> =A0<br>"The majority of products we sell are web-based tools," sa= ys Gallagher, whose company provides software to more than half of the worl= d's largest biopharma groups. "So you can already access those too= ls from an iPad or an iPhone. And we've got customers telling us that [= they] need software that is available from every single platform."<br> =A0<br>The company, which has offices in the Boston area and San Diego, aim= s to develop additional iPad apps as more of its customers adopt the tablet= , Gallagher says. The next one could be an iPad app version of the company&= #39;s electronic laboratory notebook (ELN) software, he adds. "Going f= orward, it's going to be a big part" of our product-development st= rategy.<br> =A0<br>Founded in 2005 with technology developed at Merck ($MRK), Dotmatics= has been growing rapidly as more science-based businesses in pharma and ot= her industries adopt the company's web-based tools, which require less = internal IT management than software that customers operate on their own se= rvers.=A0 <br> =A0<br>- here's more info on the app: <a href=3D"http://www.dotmatics.c= om/products/elemental/">http://www.dotmatics.com/products/elemental/</a></p= ><p>See: <a href=3D"http://www.fiercebiotechit.com/signup?sourceform=3DVira= l-Tynt-FierceBiotechIT-FierceBiotechIT">http://www.fiercebiotechit.com/sign= up?sourceform=3DViral-Tynt-FierceBiotechIT-FierceBiotechIT</a></p> <p>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>Jesse Gordon</p><div>Application= Scientist</div><div>Dotmatics Inc.</div><div>400 West Cummings Park #5450,= Woburn MA 01801</div><div>T: +1 781-305-3114</div><div>M: +1-617-320-6989<= /div> <div>Email: <a href=3D"mailto:jesse.gordon(0)dotmatics.com" target=3D"_blank"= >jesse.gordon(0)dotmatics.com</a></div><div>Skype: jessegordon</div><div>=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</div><div>=A0</div><div>See the latest= in Dotmatics Suite of Solutions at:</div> <div>Booth #19 at the World Pharma Congress, June 5-7, 2012. Loews Philadel= phia Hotel, Philadelphia, PA</div><div></div><br> <pre>-- = Disclaimer: This electronic mail and its attachments are intended solely = for the person(s) to whom they are addressed and contain information which is= = confidential or otherwise protected from disclosure, except for the purpo= se for which they are intended. Dissemination, distribution, or reproduction= by anyone other than the intended recipients is prohibited and may be illega= l. If you are not an intended recipient, please immediately inform the sende= r and return the electronic mail and its attachments and destroy any copies= which may be in your possession. Dotmatics Limited screens electronic mai= ls for viruses but does not warrant that this electronic mail is free of any= viruses. Dotmatics Limited accepts no liability for any damage caused by any virus transmitted by this electronic mail. Dotmatics Limited is = registered in England & Wales No. 5614524 with offices at The Old Monaste= ry, = Windhill, Bishops Stortford, Herts, CM23 2ND, UK. =0D --f46d04088de3d53b3604c15b1ba1--