From owner-chemistry@ccl.net Mon Sep 26 14:51:00 2011 From: "Yang, Hui Hui.Yang_._rockets.utoledo.edu" To: CCL Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications Message-Id: <-45527-110926143705-29625-4YR4YW9UlPUwRUyfMQEvGA^^^server.ccl.net> X-Original-From: "Yang, Hui" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 26 Sep 2011 18:35:59 +0000 MIME-Version: 1.0 Sent to CCL by: "Yang, Hui" [Hui.Yang{:}rockets.utoledo.edu] Hi Sam, If I remembered it correctly, 1 2 simply means 1 2 1 2 1 2 Where in you case you probably need: 1 2 0 1 1 2, assume you have a radical cation in fragment2. Best, Hui ________________________________________ > From: owner-chemistry+hui.yang==utoledo.edu#%#ccl.net [owner-chemistry+hui.yang==utoledo.edu#%#ccl.net] on behalf of Sam Abrash sabrash~!~richmond.edu [owner-chemistry#%#ccl.net] Sent: Monday, September 26, 2011 1:27 PM To: Yang, Hui Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications Sent to CCL by: "Sam Abrash" [sabrash::richmond.edu] Hi Folks, Im running some counterpoise calculations in G09, Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Aug-2011 Here is my input file: %chk=ba1acp2.chk %mem=100mw %nproc=8 # M062X/6-311++G** Counterpoise=2 SCF=qc init geom from ba1a_2.log 1 2 C(Fragment=1) -1.193775 -1.311735 0.070971 C(Fragment=1) -0.002693 -1.092644 0.694006 C(Fragment=1) 0.575441 0.248615 0.779334 C(Fragment=1) -0.252383 1.345431 0.280385 C(Fragment=1) -1.441859 1.109760 -0.356640 C(Fragment=1) -1.898292 -0.211411 -0.466646 H(Fragment=1) -1.609161 -2.307962 -0.011987 H(Fragment=1) 0.570277 -1.914707 1.112155 H(Fragment=1) 0.925072 0.445892 1.803823 H(Fragment=1) 0.131271 2.356249 0.381211 H(Fragment=1) -2.026739 1.922781 -0.766768 H(Fragment=1) -2.838443 -0.397022 -0.977853 C(Fragment=2) 2.306164 -0.447748 -0.991283 C(Fragment=2) 1.948264 0.360263 -0.049299 H(Fragment=2) 2.545565 1.211851 0.264736 H(Fragment=2) 2.056964 -1.320271 -1.570302 Note that I am giving only a single charge and spin multiplicity for the whole complex. My understanding was that this gives a charge of one and a multiplicity of two to the whole complex without specifying where the charge was localized. However, when I look at the beginning of the logfile, it contains the following description of the complex: Symbolic Z-matrix: Charge = 1 Multiplicity = 2 in supermolecule Charge = 1 Multiplicity = 2 in fragment 1. Charge = 1 Multiplicity = 2 in fragment 2. C(Fragment=1) -1.19378 -1.31174 0.07097 C(Fragment=1) -0.00269 -1.09264 0.69401 C(Fragment=1) 0.57544 0.24862 0.77933 C(Fragment=1) -0.25238 1.34543 0.28039 C(Fragment=1) -1.44186 1.10976 -0.35664 C(Fragment=1) -1.89829 -0.21141 -0.46665 H(Fragment=1) -1.60916 -2.30796 -0.01199 H(Fragment=1) 0.57028 -1.91471 1.11216 H(Fragment=1) 0.92507 0.44589 1.80382 H(Fragment=1) 0.13127 2.35625 0.38121 H(Fragment=1) -2.02674 1.92278 -0.76677 H(Fragment=1) -2.83844 -0.39702 -0.97785 C(Fragment=2) 2.30616 -0.44775 -0.99128 C(Fragment=2) 1.94826 0.36026 -0.0493 H(Fragment=2) 2.54557 1.21185 0.26474 H(Fragment=2) 2.05696 -1.32027 -1.5703 It appears that I have actually assigned a charge of 1 to both fragments, instead of to the complex. Is this an artifact of the program, or am I required to use fragment-specific charge and spin multiplicity specifications? Thanks in advance for your assistance. Best regards, Sam Abrashhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt