From owner-chemistry@ccl.net Sat Dec 18 14:45:00 2010 From: "Andrew Dalke dalke~~dalkescientific.com" To: CCL Subject: CCL: Training in Python and Django for cheminformatics Message-Id: <-43418-101218142525-26560-qaeKozl9AY4FkotT/B5GBQ---server.ccl.net> X-Original-From: Andrew Dalke Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 18 Dec 2010 20:25:15 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Andrew Dalke [dalke%%dalkescientific.com] I will be teaching two back-to-back courses in Leipzig, Germany. These courses are open to anyone. - Python for Cheminformatics (14-15 February) - Web Application Development with Django (16-18 February) Full details are at http://dalkescientific.com/training/ For other course possibilities, including in the US, read to the end. The first is "Python for Cheminformatics." It's designed for computational chemists who want to become more effective in writing their research software. It is a hands-on course, with exercises based on real-world problems in cheminformatics. I teach using OpenEye's OEChem and the main ideas will work for any toolkit. If you know some programming (what's a function?) and some cheminformatics (what's a SMILES string?) then you have the right background. And if you know more than that, I have more advanced exercises for you. The second course is "Web Application Development with Django." It's meant for people who want to write internal web applications for cheminformatics. By the end of three days you will have written a molecular descriptor calculator and PubChem search tool PubChem, generated HTML, worked with databases, learned a bit about CSS, and used a bit of jQuery. You should know some Python coming into the course. If you don't, take the "Python for Cheminformatics" course. These courses are open to anyone, with a limit of 8 students. I am also available for in-house training giving either these courses or shortened versions of them. I have a one day version of the Python course which I've given many times. I am based in Gothenburg, Sweden which is convenient for Europeans. For American companies, I will be in the US from the end of February to mid-March and can be available: 22 February - 4 March (Boston or New Jersey/East Coast) 14-25 March (San Francisco or San Diego/West Coast) If you're based elsewhere then let me know and we can work something out. Best regards, Andrew Dalke dalke===dalkescientific.com From owner-chemistry@ccl.net Sat Dec 18 15:19:01 2010 From: "Decai Yu decaiyu23===yahoo.com" To: CCL Subject: CCL:G: Spin Contamination in Gaussian Message-Id: <-43419-101218150145-22471-RW0Y2I1bb1XY8dnYJsgzNA---server.ccl.net> X-Original-From: Decai Yu Content-Type: text/plain; charset=us-ascii Date: Sat, 18 Dec 2010 12:01:22 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Decai Yu [decaiyu23() yahoo.com] Dear All, I am doing MP2 and CCSD calculations using Gaussian. I found there is large spin contamination in the calculations. But after annihilation, the spin contamination is smaller. For the final energy, should I use E(PMP2) or EUMP2? For CCSD calculation, is the E(CORR) before or after annihilation? Anyhelp would be greatly appreciated! Decai Yu