From jkl@ccl.net Sun Jun 7 18:59:15 1992 Date: Sun, 7 Jun 1992 18:59:12 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Change in Comp.Chem.List archives Status: R Dear Sisters and Brothers in Computational Chemistry, A reminder about computational chemistry list. To send something to ALL people on the list, send your mail to CHEMISTRY@ccl.net. To contact the coordinators, i.e., when you have a REQUEST, send your e-mail to CHEMISTRY-REQUEST@ccl.net or me (jkl@ccl.net, JKL@OHSTPY.BITNET). To find more about Computational Chemistry List, send a message: send help from chemistry to OSCPOST@ccl.net or OSCPOST@ohstpy.bitnet. It will forward a help file to your e-mail address automatically. As you know, the computational chemistry list has archives. The archives collect posting by date, some overviews on computational chemistry, public domain software, job offerings, CVs of people wanting a job, etc. These files are available through our e-mail interface. In this case, you send a message: send s_o_m_e_t_h_i_n_g from chemistry to OSCPOST@ccl.net or OSCPOST@ohstpy.bitnet or you can use ftp as: ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: your_email_address ftp> cd pub/chemistry ftp> get s_o_m_e_t_h_i_n_g ftp> quit where s_o_m_e_t_h_i_n_g is a file you want (e.g. help, index, software, positions.offered, positions.wanted, 92/06/07, etc.) "In order to serve you better" (No, I did not read "In Quest of Excellence", but I did read Baltasar Gracian - The Art of Wordly Wisdom) we made some changes in Computational Chemistry Archives so the top directory (i.e., chemistry) contains less files (the advantage is that you can search it easier by ftp). We moved posting for a given date to subdirectories. The posting for a given date is now saved as YY/MM/DD (was YY.MM.DD). In other words, you retrieve it via OSCPOST@ccl.net as: send 92/06/07 from chemistry or in ftp as: get 92/06/07 (the example is for today's message). One more comment. Before you send something to the list, please read the help file to learn rules and suggestions. E.g., many people complain about the address/phone inquires on the list. In many cases I (i.e., jkl@ccl.net) have the address, and if you directed the question to me (i.e., jkl@ccl.net or chemistry-request@ccl.net) I could give you the answer without the need of involving 1000+ people. Please note that I never answer address inquires send to a whole list, but I always answer inquires sent to me (even when I cannot help). Also, when you pose a question to the list: Where can I find this software?, please tell us what software does and why you need it. We want to learn from the list. When you get answers to your question, post the condensed overview. Remember, give something, before (or after) you get something. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net From chemistry-request@ccl.net Tue Jun 23 19:15:15 1992 Received: from ohstpy.mps.ohio-state.edu for jkl by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA05671; Tue, 23 Jun 1992 19:15:12 -0400 Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU (PMDF #12887) id <01GLKCH6P5SW9I487T@MPS.OHIO-STATE.EDU>; Tue, 23 Jun 1992 19:16 EDT Received: for jkl@ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA04807; Tue, 23 Jun 1992 18:33:09 -0400 Received: from mp.cs.niu.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA03393; Tue, 23 Jun 1992 17:43:31 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA23835 (5.65c/IDA-1.5 for <@mp.cs.niu.edu:CHEMISTRY@ccl.net>); Tue, 23 Jun 1992 16:14:59 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu (5.52/890607.SGI) (for @mp.cs.niu.edu:CHEMISTRY@ccl.net) id AA11631; Tue, 23 Jun 92 16:14:59 CDT Received: by smb.chem.niu.edu (920110.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA10751; Tue, 23 Jun 92 16:14:57 -0500 Date: Tue, 23 Jun 92 16:14:57 -0500 From: smb@smb.chem.niu.EDU (Steven Bachrach) Subject: G90 CASSCF problems on SGI Sender: chemistry-request@ccl.net To: CHEMISTRY@ccl.net Errors-To: owner-chemistry@ccl.net Message-Id: <9206232114.AA10751@smb.chem.niu.edu> X-Envelope-To: jkl@ccl.net Precedence: bulk Status: R Help! I cannot get G90 to execute CASSCF jobs, including the example of cyclobutadiene given in the manual. I have recompiled G90 under Irix 4.0.1 and FTN 3.4.1. The job just dies, leaving no error message. I have also recompiles under Irix 4.0.4 with the maintence update FTN 3.4.3, and the same thing happens - bombs away with no message. Funny thing is that using the G90 executable complied under 3.3.2 but now running Irix 4.0.1 does run! Is there something goofy with FTN or with G90? Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu