From owner-chemistry@ccl.net Sat Oct 8 00:08:00 2011 From: "Guenter Grethe ggrethe+/-att.net" To: CCL Subject: CCL: Last Call - Accelrys-CINF scholarships Message-Id: <-45605-111007213259-24895-Kr20jGp+aWmT3wIi3h8WRQ*server.ccl.net> X-Original-From: "Guenter Grethe" Date: Fri, 7 Oct 2011 21:32:57 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe^^^att.net] Last Call - Only 10 Days Left! CINF Scholarship for Scientific Excellence Sponsored by Accelrys The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by Accelrys is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to two scholarships valued at $1,000 each will be presented at the 243th ACS National Meeting in San Diego CA, March 25 29, 2012. Applicants must be enrolled at a certified college or university and must present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe_-_att.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org in the CINF program in the session CINF Scholarship for Scientific Excellence using your ACS ID. If you do not have an ACS ID, follow the registration instructions. PACS will be open for abstract submissions on August 22, 2011, and close on October 17, 2011. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by January 31, 2012. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of Accelrys-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe ggrethe_-_att.net From owner-chemistry@ccl.net Sat Oct 8 03:19:00 2011 From: "Adam Kubas ad.kubas,+,gmail.com" To: CCL Subject: CCL: turbomole 6.3.1, b2plyp-d, scaled correlation energy Message-Id: <-45606-111008031546-26861-SYDJ03d/5BHVm8EDcoDvKA/./server.ccl.net> X-Original-From: Adam Kubas Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 8 Oct 2011 09:15:34 +0200 MIME-Version: 1.0 Sent to CCL by: Adam Kubas [ad.kubas|-|gmail.com] Dear Eric, just look in the ricc2 output, the B2PLYP energy is already there (of course if you have chosen B2PLYP functional in define). You should also note from the previous ridft/dscf run that RHF energy given in ricc2 output is in fact the DFT energy (MP2 calculations are done with KS orbitals). For example: ********************************************************************* * * * RHF energy : -1937.0299036610 * * MP2 correlation energy (doubles) : -1.7461281051 * * * * Final MP2 energy : -1938.7760317661 * * * * B2-PLYP energy : -1937.5013582494 * * * * E(S) = -1.0162378306 E(T) = -0.7298902745 * * E(OS) = -1.2595345888 E(SS) = -0.4865935163 * * * * SCS-MP2 energy : -1938.7035430063 * * (computed with C(OS) = 1.2000 and C(SS) = 0.3333) * * * * SOS-MP2 energy : -1938.6672986264 * * (computed with C(OS) = 1.3000) * * * * Norm of MP1 T2 amplitudes : 0.4316661929 * * * ********************************************************************* Best regards, Adam From owner-chemistry@ccl.net Sat Oct 8 08:47:00 2011 From: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer jerome.kieffer|a|terre-adelie.org" To: CCL Subject: CCL: X-Ray diffraction Message-Id: <-45607-111007163011-16081-ccJjf5hqMvIjVPZk7weT9Q^^server.ccl.net> X-Original-From: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 7 Oct 2011 22:30:03 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer [jerome.kieffer|terre-adelie.org] On Sat, 1 Oct 2011 11:53:36 +0200 "Sanjay Bharathwaj computationalchemist : gmail.com" wrote: > I have X-ray diffraction pattern for different samples > both simulated and experimentally obtained. > The sample contain three different element both > heavy (Mo/Co) and light (say Carbon, Oxygen) > > For these samples, I observe two major peaks in experiments while > i have more number of peaks in theory. > > I would attribute it to the fact that the peaks > corresponds to the light element in the sample, > are not reflected in experimental spectrum. peaks are associated to Miller plans (h,k,l) not to elements. > But, however, i wanted to know how the > peaks obtained in x-ray diffraction could be > assigned to the individual bonds in the sample. peaks are associated to Miller plans (h,k,l) not to bonds. > I am looking for literature/Tutorials/Suggestions > > from you and i thank you in advance. http://en.wikipedia.org/wiki/Bragg%27s_law Sorry. -- Jérôme Kieffer