From owner-chemistry@ccl.net Thu Sep 23 05:59:00 2010 From: "Sagarika Dev sagarika.dev(0)gmail.com" To: CCL Subject: CCL: TDDFT- transition dipole moment Message-Id: <-42808-100923055756-31588-EtCAPjz+f9WC7hfUeBdJ7w#,#server.ccl.net> X-Original-From: "Sagarika Dev" Date: Thu, 23 Sep 2010 05:57:55 -0400 Sent to CCL by: "Sagarika Dev" [sagarika.dev]_[gmail.com] Dear Dr. Allouche I can visualise the transition dipole moment vector by Gabedit. Thank you very much. Can you suggest me a good text book to get more in depth knowledge about TDDFT theory. regards Sagarika From owner-chemistry@ccl.net Thu Sep 23 07:56:01 2010 From: "HANNA THAMLEENA hanna%x%iisertvm.ac.in" To: CCL Subject: CCL: Ab initio packages for simulating STM images Message-Id: <-42809-100923014954-13681-pxGZmF0KtZr43cKDWa0zYQ a server.ccl.net> X-Original-From: "HANNA THAMLEENA" Date: Thu, 23 Sep 2010 01:49:53 -0400 Sent to CCL by: "HANNA THAMLEENA" [hanna]^[iisertvm.ac.in] Dear all, Are there any Ab initio packages available commercially for simulating STM images? Can anyone help me. Thanks in advance Regards HANNA THAMLEENA Research Scholar IISER-TVM From owner-chemistry@ccl.net Thu Sep 23 09:59:00 2010 From: "Deskins, N Aaron nadeskins---WPI.EDU" To: CCL Subject: CCL: Ab initio packages for simulating STM images Message-Id: <-42810-100923095521-11730-4GjuFFEF5Zq4C2lBM6WZEg*server.ccl.net> X-Original-From: "Deskins, N Aaron" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 23 Sep 2010 13:55:06 +0000 MIME-Version: 1.0 Sent to CCL by: "Deskins, N Aaron" [nadeskins++WPI.EDU] Hi Hanna, Here is what I know. A nice review article (probably many more articles available) is: "Challenges and errors: interpreting high resolution images in scanning tunneling microscopy", W.A. Hofer, Progress in Surface Science 71 (2003) 147-183. That should get you started. A common approach is to use the Tersoff-Hamann approximation, where the image intensity is proportional to the electronic density within a given energy range. VASP can do this (with STRender program, a very nice graphical interface) as can probably most plane-wave codes. There are more sophisticated ways to get STM images, but I have no experience with them. Good luck. N. Aaron Deskins Assistant Professor Chemical Engineering Department Worcester Polytechnic Institute Worcester, MA http://users.wpi.edu/~nadeskins -----Original Message----- > From: owner-chemistry+nadeskins==wpi.edu[]ccl.net [mailto:owner-chemistry+nadeskins==wpi.edu[]ccl.net] On Behalf Of HANNA THAMLEENA hanna%x%iisertvm.ac.in Sent: Thursday, September 23, 2010 1:50 AM To: Deskins, N Aaron Subject: CCL: Ab initio packages for simulating STM images Sent to CCL by: "HANNA THAMLEENA" [hanna]^[iisertvm.ac.in] Dear all, Are there any Ab initio packages available commercially for simulating STM images? Can anyone help me. Thanks in advance Regards HANNA THAMLEENA Research Scholar IISER-TVM From owner-chemistry@ccl.net Thu Sep 23 14:41:00 2010 From: "Reshmi Thomas reshmi%%iisertvm.ac.in" To: CCL Subject: CCL: DDA for nanoparticles Message-Id: <-42811-100923115558-5438-2QFhz+3ZgLBP0cNYO8wrIA*|*server.ccl.net> X-Original-From: "Reshmi Thomas" Date: Thu, 23 Sep 2010 11:55:58 -0400 Sent to CCL by: "Reshmi Thomas" [reshmi],[iisertvm.ac.in] Dear all can anyone tell me how to use dda for nanoparticles scattering calculations....?????? thanks in advance From owner-chemistry@ccl.net Thu Sep 23 15:16:00 2010 From: "Guenter Grethe ggrethe!^!comcast.net" To: CCL Subject: CCL: Reminder - CINF Scholarships for Scientific Excellence Message-Id: <-42812-100923131709-21664-mJ7d7p2hgKOU2TRtdSQEOg|server.ccl.net> X-Original-From: "Guenter Grethe" Date: Thu, 23 Sep 2010 13:17:07 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe[*]comcast.net] This is a reminder that the deadline for submitting the short abstract required for the application for a CINF scholarship to be awarded at the ACS meeting in Anaheim is October 18, 2010. 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 241th ACS National Meeting in Anaheim, CA, March 27 31, 2011. Applicants must be enrolled at a certified college or university, and they will 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.|.comcast.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract for CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions on August 3, 2010, and close on October 18, 2010. 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, 2011. 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.|.comcast.net From owner-chemistry@ccl.net Thu Sep 23 20:34:01 2010 From: "Lu Wu luwu0809^gmail.com" To: CCL Subject: CCL:G: get stucked with the ANO-RCC basis set for La2 Message-Id: <-42813-100923160633-29390-sPFEEi2AzN259x+gsXAKzg++server.ccl.net> X-Original-From: "Lu Wu" Date: Thu, 23 Sep 2010 16:06:30 -0400 Sent to CCL by: "Lu Wu" [luwu0809=-=gmail.com] Hi- I tried to do the dft calculation using the ANO-RCC basis set before we perform the CASSCF calculations. But the output kept on give me the same error message. Could you tell me what is going on? And how to avoid this kind of problems? Following shows part of the output file, and hope it helps. %chk=i1 %mem=16GB %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------- # B3LYP/gen opt pop=reg scfcyc=1000 ..... Two-electron integral symmetry is turned on. 323 basis functions, 1796 primitive gaussians, 442 cartesian basis functions 58 alpha electrons 55 beta electrons nuclear repulsion energy 614.0345538246 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. Symmetry image not found in LdSEqv. Error termination via Lnk1e in /share/cluster/RHEL5.4/x86_64/apps/gaussian/G09/A.02b/l302.exe at Wed Sep 22 11:57:38 2010. Thank you Lu