From chemistry-request@www.ccl.net Mon Oct 5 11:04:51 1998 Received: from unlp.unlp.edu.ar (unlp.unlp.edu.ar [163.10.0.67]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA24065 Mon, 5 Oct 1998 11:04:43 -0400 (EDT) Received: from biol.unlp.edu.ar (nahuel.biol.unlp.edu.ar [163.10.7.1]) by unlp.unlp.edu.ar (8.8.8/8.8.8) with SMTP id PAA09866 for ; Mon, 5 Oct 1998 15:06:12 GMT Received: from jubert2.biol.unlp.edu.ar by biol.unlp.edu.ar (SMI-8.6/SMI-SVR4) id MAA10669; Mon, 5 Oct 1998 12:03:03 -0400 Message-Id: <3.0.1.16.19981005120131.274fc6ea@nahuel.biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Light Version 3.0.1 (16) Date: Mon, 05 Oct 1998 12:01:31 To: chemistry@www.ccl.net From: Reinaldo Pis Diez Subject: g94 on an Alpha/linux -> problems! Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters, I'm trying to compile g94 rev. E.2 on a 500 Mhz Alpha/linux box under RedHat 5.1, using egcs 1.0.2-8. The makefile I'm using is f2c.make. At a given point of the compilation I've got the following error message in my *.log file: f2c -kr -T. -R -Nx400 -Nn1604 -NL800 gau-worker.f gau-worker.f: MAIN gworkr: cc -Wl,-sort-common -O2 -c gau-worker.c cc: -sort-common: linker input file unused since linking not done rm -f gau-worker.f gau-worker.c cc -Wl,-sort-common -O2 -o gau-worker gau-worker.o \ util.a -lf2c -lm util.a(fileio.o): In function `fileio_': fileio.c(.text+0x70): undefined reference to `loc_' fileio.c(.text+0x74): undefined reference to `loc_' fileio.c(.text+0x28d8): undefined reference to `loc_' fileio.c(.text+0x28dc): undefined reference to `loc_' collect2: ld returned 1 exit status make: *** [gau-worker] Error 1 if ( -e gauopt ) rm -f gauopt ln -s g94opt gauopt The fileio subroutine is contained in utilam.F. It calls a function named loc but this is not present in any other file from the distribution. I've got g94 running in some 200 Mhz PPro though it was compiled using gcc there. Did I miss a library from the RH distribution perhaps? I'd appreciate any help!! Regards, Reinaldo From chemistry-request@www.ccl.net Mon Oct 5 11:29:06 1998 Received: from cit.enscm.fr (cit.enscm.fr [193.52.205.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA24291 Mon, 5 Oct 1998 11:29:04 -0400 (EDT) Received: by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA18296; Mon, 5 Oct 1998 17:08:31 +0200 Date: Mon, 5 Oct 1998 17:08:31 +0200 From: kharroub@cit.enscm.fr (Kharroubi Mohamed) Message-Id: <9810051508.AA18296@cit.enscm.fr> To: chemistry@www.ccl.net Subject: Iodine basis sets Dear Cclers, I am looking for iodine basis sets (other than 3-21g) for use in the Gaussian 94 program. More specifically, does any of you know if 6-31g* basis set has been developped for I. Thanks in advance. From chemistry-request@www.ccl.net Mon Oct 5 15:21:29 1998 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA25937 Mon, 5 Oct 1998 15:21:23 -0400 (EDT) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id QAA19159 for ; Mon, 5 Oct 1998 16:20:53 -0300 (BSC) From: Marcio Cyrillo - pos Received: from huckel.ifi.unicamp.br(143.106.72.134) via SMTP by lua.ifi.unicamp.br, id smtpdaatdqa; Mon Oct 5 16:20:49 1998 Received: (from cyrillo@localhost) by huckel.ifi.unicamp.br (8.8.6/8.8.6) id QAA00915 for CHEMISTRY@www.ccl.net; Mon, 5 Oct 1998 16:20:46 -0300 (EST) Message-Id: <199810051920.QAA00915@huckel.ifi.unicamp.br> Subject: Overlap Matrix To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Mon, 5 Oct 1998 16:20:46 -0300 (EST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Hi, I have posted a message last week asking if someone knew how to get the overlap matrix (S) from MOPAC. Now I know that there is no keyword to generate this information and I am currently working on the code to accomplish this task (thanks to Toomas Tamm and John Mckelvy). I would like to know also if in Spartan there is a way to get S or even better S**(-1/2) from Lowdin transformation. We are using Spartan 5. If someone knows how to do this, please drop me a line. Thanks in advance, MC