From LSTEFFEN@fair1.fairfield.edu Wed Mar 15 18:14:19 1995 Received: from fair1 for LSTEFFEN@fair1.fairfield.edu by www.ccl.net (8.6.10/930601.1506) id RAA07712; Wed, 15 Mar 1995 17:40:38 -0500 From: Received: from fair1.fairfield.edu by fair1.fairfield.edu (PMDF V4.3-7 #7734) id <01HO68PXOTY88Y5AJF@fair1.fairfield.edu>; Wed, 15 Mar 1995 17:40:00 EST Date: Wed, 15 Mar 1995 17:40:00 -0500 (EST) Subject: OMEGAMO To: CHEMISTRY@ccl.net Message-id: <01HO68PXQZ428Y5AJF@fair1.fairfield.edu> X-Envelope-to: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Help! I am trying to validate the use of the Modified Hueckel MO program known as "OMEGAMO" for heteroatom (Br, Cl, C=O, NO2) substituted PAH. I cannot find a good reference for the input file structure. From the meager documentation I have available it is unclear how to input the "h" and "k" values (or their equivelents in terms of Hueckel a, and B's) If you have an old dusty file for chlorobenzene or the like I would greatly appreciate a copy. A related, hopefully naive question: Is there an extended Hueckel program which includes Streitweiser style omega corrections available and does anyone know if it has been used for hetero substituted aromatics? (I am most interested in X-Ph as versus pyrole, pyridine like systems) Heavy response will be condensed and sent back to the CCL L. Kraig Steffen Assistant Professor of Chemistry Fairfield University fairfield CT 06430 lsteffen@fair1.fairfield.edu lsteffen@aol.com (203) 254-4000 ext 2254