From owner-chemistry@ccl.net Thu Apr 9 05:41:01 2009 From: "Arvydas Tamulis tamulis . itpa.lt" To: CCL Subject: CCL:G: Comparison with G03 Message-Id: <-39042-090409044247-29650-djpA+acKU4skj8alUb10wA%x%server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Thu, 9 Apr 2009 10:57:46 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis(a)itpa.lt] Dear Colleagues, maybe somebody can run for me one single point calculation using G03 for comparison with my done calculations with TURBOMOLE, ORCA and GAMESS-US: #P B3LYP/6-31+G(d) IOp(6/12=3) SCF=tight DIIS Pop=Full Guanine-Cytosine stacking with 101 H2O molecules after PM3 optimization 0 1 n c 1 cn2 c 2 cc3 1 ccn3 n 3 nc4 2 ncc4 1 dih4 ... Thanking your in advance. With best regards, Arvydas http://www.itpa.lt/~tamulis/