From owner-chemistry@ccl.net Fri Jan 21 04:51:01 2011 From: "Krishna Govender kk.govender_._gmail.com" To: CCL Subject: CCL:G: Integrals from DFT simulations Message-Id: <-43716-110121044854-16507-TDTFEWJpvWhwVS5fwrWTdQ]|[server.ccl.net> X-Original-From: "Krishna Govender" Date: Fri, 21 Jan 2011 04:48:51 -0500 Sent to CCL by: "Krishna Govender" [kk.govender ~ gmail.com] Good day everyone. I hope that someone might be able to assist me with a problem I am currently experiencing. I have run some DFT simulations of some fairly simple systems and I wish to determine the one and two-center integral terms for the DFT optimized structures. Where would I be able to find the above mentioned terms? These terms don't seem to be located within the Gaussian log file. Do I need to write out an additional file to get these terms? If so, what file do I need to write out? Will the file that is written out be in binary? If so, how may I be able to convert the binary file into a readable format? I would appreciate any input on the matter. Thanks in advance. Krishna Govender Department of Chemistry Scientific Computing Research Unit University of Cape Town