From janrad@tiger.chem.uw.edu.pl Sun Nov 6 02:24:13 1994 Received: from tiger.chem.uw.edu.pl for janrad@tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id BAA10152; Sun, 6 Nov 1994 01:33:12 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA03062; Sun, 6 Nov 1994 07:33:08 +0100 Date: Sun, 6 Nov 1994 07:33:08 +0100 From: janrad@tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411060633.AA03062@tiger.chem.uw.edu.pl> To: chemistry@ccl.net Subject: problem running MOPAC from SYBYL 6.1 Cc: janrad@tiger.chem.uw.edu.pl ---- Dear Netters, I have problem running MOPAC from SYBYL ver. 6.1, any attempt ends with the error message: ### ### Submitting job thiazili_1 using "at" or "batch" command on machine type ### clover. ### batch: getcwd fails: Permission denied Permissions to all my dirs are "-rwxr-xr-x". Any pointers would be greatly appreciated asap, I must prepere class for students and there is no support during weekends. Regards, Jan Radomski From sichelj@Umoncton.CA Sun Nov 6 12:24:15 1994 Received: from bosoleil.ci.umoncton.ca for sichelj@Umoncton.CA by www.ccl.net (8.6.9/930601.1506) id MAA12677; Sun, 6 Nov 1994 12:21:25 -0500 Received: by bosoleil.ci.umoncton.ca (1.38.193.5/16.2) id AA03438; Sun, 6 Nov 1994 13:22:28 -0400 Date: Sun, 6 Nov 1994 13:22:25 -0300 (ADT) From: John Sichel Subject: What are "concise" subgroups? To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Can someone tell me the meaning of the word "concise" in symmetry group theory. This term occurs in the output of the Gaussian programs, as in the following examples: FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2 NOP 2 FULL POINT GROUP D4D NOP 16 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 However I have never been able to find a definition of "concise" in a group theory or quantum chemistry book. I also tried searching the CCL archives with no success. Other related problems: 1. The two examples above seem to be inconsistent. The first output implies that C2v is not "concise", but the second implies that it is. 2. Should not the largest abelian subgroup of D4d be the cyclic group S8? Thanks for any help with these questions: John Sichel Universite de Moncton Moncton, NB, Canada From jan@vodka.chem.TU-Berlin.DE Sun Nov 6 13:24:21 1994 Received: from vodka.chem.TU-Berlin.DE for jan@vodka.chem.TU-Berlin.DE by www.ccl.net (8.6.9/930601.1506) id NAA13091; Sun, 6 Nov 1994 13:12:34 -0500 Received: by vodka.chem.TU-Berlin.DE (AIX 3.2/UCB 5.64/4.03) id AA25683; Sun, 6 Nov 1994 19:13:35 +0100 Date: Sun, 6 Nov 1994 19:13:35 +0100 From: jan@vodka.chem.TU-Berlin.DE (Jan Hrusak) Message-Id: <9411061813.AA25683@vodka.chem.TU-Berlin.DE> To: CHEMISTRY@ccl.net Subject: Cu, Ag, Au Dear Netters, recently I got interseted in the gas phase chemistry of Cu, Ag, Au cations. We performed some ab initio calculations on small neutral and cationic M-CHx systems and would need some experimental and theroretical data (BDE, structure frequences etc.) for comparison. I ofcourse went to literature databases and found some papers, however, if somebody in the comunity does some related work I would appreciate the reference. Jan Hrusak jan@vodka.chem.tu-berlin.de From hamsa@kelvin.physics.mun.ca Sun Nov 6 18:24:19 1994 Received: from piva.ucs.mun.ca for hamsa@kelvin.physics.mun.ca by www.ccl.net (8.6.9/930601.1506) id RAA15988; Sun, 6 Nov 1994 17:56:44 -0500 Received: from morgan.ucs.mun.ca (morgan.ucs.mun.ca [134.153.2.99]) by piva.ucs.mun.ca (8.6.9/8.6.9) with SMTP id TAA23219 for ; Sun, 6 Nov 1994 19:26:44 -0330 Received: from kelvin.physics.mun.ca by morgan.ucs.mun.ca with SMTP id AA04931 (5.65d3+/IDA-1.4.2+MUN1.3 for CHEMISTRY@ccl.net); Sun, 6 Nov 94 19:26:38 -0330 Received: by kelvin.physics.mun.ca; id AA01686; Sun, 6 Nov 1994 19:26:49 -0330 Date: Sun, 6 Nov 1994 19:26:49 -0330 (NST) From: Hamsa Subramanian Subject: VEH technique To: CHEMISTRY@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello netters, I am looking in various papers using (VEH)Valence Effective Hamiltonian Technique for calculating Band Gaps. 1. I would like to know more about this methods. 2. Is there is any Package useful for this method. 3. Alternative methods for calculating Band Gaps. Kindly help me regarding the above three. Thanks, hamsa.