From chemistry-request@server.ccl.net Thu Oct 21 00:46:16 1999 Received: from serv307.fysik.dtu.dk (serv307.fysik.dtu.dk [130.225.86.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA01628 for ; Thu, 21 Oct 1999 00:46:15 -0400 Received: from webmail.fysik.dtu.dk (IDENT:httpd@webmail.fysik.dtu.dk [130.225.86.26]) by serv307.fysik.dtu.dk (8.9.3/8.9.3/RBL+ORBS+DSSL+DUL+access) with ESMTP id GAA11330 for ; Thu, 21 Oct 1999 06:38:51 +0200 From: Thomas Bligaard Pedersen Received: (from httpd@localhost) by webmail.fysik.dtu.dk (8.9.3/8.9.1) id GAA02274; Thu, 21 Oct 1999 06:38:49 +0200 Date: Thu, 21 Oct 1999 06:38:49 +0200 Message-Id: <199910210438.GAA02274@webmail.fysik.dtu.dk> X-Authentication-Warning: webmail.fysik.dtu.dk: httpd set sender to bligaard@webmail.fysik.dtu.dk using -f To: CHEMISTRY@ccl.net Reply-To: bligaard@fysik.dtu.dk MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP3 Imap webMail Program 2.0.11 Sender: bligaard@fysik.dtu.dk Subject: HF in plane wave basis Hello CCLers, Does any of you know any references to an implementation of Hartree-Fock in a plane wave basis. I would be happy for any help. Thomas Bligaard Pedersen From chemistry-request@server.ccl.net Thu Oct 21 06:38:18 1999 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.222.33]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA02980 for ; Thu, 21 Oct 1999 06:38:18 -0400 From: Christoph.van.Wuellen@ruhr-uni-bochum.de Received: (qmail 10315 invoked from network); 21 Oct 1999 10:30:50 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.64.2) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 21 Oct 1999 10:30:50 -0000 Received: (qmail 5825 invoked by uid 10283); 21 Oct 1999 10:30:28 -0000 Message-ID: <19991021103028.5824.qmail@sgi249.rz.ruhr-uni-bochum.de> Subject: Bug in g77 (2.95.1) compiler To: chemistry@ccl.net Date: Thu, 21 Oct 1999 12:30:28 +0200 (MSZ) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Are there any experiences in the quality of the latest g77 compiler? Unlike the previous one, compiling gradlib/ijdkl.f of the TURBOMOLE system gives wrong results in basis set optimizations if compiled with -O2. (-O0 works for both compilers). At first glance, I could not see any programming error in ijdkl.f which breaks optimization. "Old" Compiler (works for ijdkl.f with -O2) g77 version egcs-2.91.66 19990314/Linux (egcs-1.1.2 release) (from FSF-g77 version 0.5.24-19981002) GNU F77 version egcs-2.91.66 19990314/Linux (egcs-1.1.2 release) (i486-linux) compiled by GNU C version egcs-2.91.66 19990314/Linux (egcs-1.1.2 release). GNU Fortran Front End version 0.5.24-19981002 /usr/i486-linux/bin/as -V -Qy -o ./ccwqSzTR.o ./cc3KezrW.s "New" Compiler (wrong results if ijdkl.f is compiled with -O2) g77 version 2.95.1 19990816 (release) (from FSF-g77 version 0.5.25 19990816 (release)) GNU F77 version 2.95.1 19990816 (release) (i686-pc-linux-gnu) compiled by GNU C version 2.95.1 19990816 (release). GNU Fortran Front End version 0.5.25 19990816 (release) I no not know if I have time to track down this bug, but perhaps it is a good idea to be careful with the "New" compiler. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Thu Oct 21 09:47:26 1999 Received: from tomir.uib.es (tomir.uib.es [130.206.33.91]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA04645 for ; Thu, 21 Oct 1999 09:46:43 -0400 Received: from ps.uib.es ([130.206.78.219]) by clust.uib.es (PMDF V5.2-32 #30169) with ESMTP id <01JHEGPRYFWA8WW1O7@clust.uib.es> for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 15:39:19 MET Date: Thu, 21 Oct 1999 15:41:17 +0200 From: miquel coll parets Subject: ZPE in DFT calculations To: CHEMISTRY@ccl.net Message-id: <380F17FD.C57BD6DF@ps.uib.es> Organization: U.I.B. MIME-version: 1.0 X-Mailer: Mozilla 4.5 [ca]C- Softcatala (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: ca Dear CCL'ers I need some references about scaling factors of ZPE correction in DFT calculations (B3LYP/6-31+G*). Could anyone send me some information about this?. Thanks in advance for all answers Miquel Coll Dpt. Quimica (Quimica-Fisica) Universitat de les Illes Balears (U.I.B.) Ctra. Valldemossa, km 7.5 Palma 07071 Baleares, Spain dqumcp4@ps.uib.es From chemistry-request@server.ccl.net Thu Oct 21 10:48:42 1999 Received: from cerberus.ulaval.ca (cerberus.ulaval.ca [132.203.250.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA04925 for ; Thu, 21 Oct 1999 10:48:41 -0400 Received: from fluor.chm.ulaval.ca (fluor.chm.ulaval.ca [132.203.70.9]) by cerberus.ulaval.ca (8.9.3/8.9.3) with ESMTP id KAA23874 for ; Thu, 21 Oct 1999 10:53:31 -0400 (EDT) Received: (from anh@localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id HAA11837 for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 07:26:57 -0400 From: "Nguyen N. Anh" Message-Id: <9910210726.ZM11835@fluor.chm.ulaval.ca> Date: Thu, 21 Oct 1999 07:26:54 -0400 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: CHEMISTRY@ccl.net Subject: Re: CCL:HF in plane wave basis Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Dr Pedersen, Your question seems very interesting, and I'm interested in responses you get. To my best knowledge there is a code using STOCOS basis: I.Cacelli et al. Modern Techniques in Comp. Chemp. MOTECC-90, Ed. Enrico Clementi, ESCOM 1990 Good luck On Oct 21, 6:38am, Thomas Bligaard Pedersen wrote: > Subject: CCL:HF in plane wave basis > Hello CCLers, > > Does any of you know any references to an implementation > of Hartree-Fock in a plane wave basis. > > I would be happy for any help. > > Thomas Bligaard Pedersen -- Nguyen Nam Anh Quebec, Canada E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/ From chemistry-request@server.ccl.net Thu Oct 21 03:03:57 1999 Received: from hydra.chem.rug.nl (hydra.chem.rug.nl [129.125.35.229]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA02121 for ; Thu, 21 Oct 1999 03:03:56 -0400 Received: from [129.125.7.13] (theochem1.chem.rug.nl [129.125.7.13]) by hydra.chem.rug.nl (AIX4.2/UCB 8.7/8.7) with ESMTP id IAA19116; Thu, 21 Oct 1999 08:58:18 +0200 (MET DST) X-Sender: swart@hydra.chem.rug.nl Message-Id: In-Reply-To: <3.0.5.32.19991020120829.00794c70@student.richmond.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 21 Oct 1999 08:57:29 +0200 To: CHEMISTRY@ccl.net From: Marcel Swart Subject: Re: CCL:ECPs for Br >Can anyone recommend a good effective core potential basis set for bromine? Hi Jen, for the halogen atoms, probably the best ECP's are the ones from Stuttgart. Two good articles of these ECP's about bromine: J.Chem.Phys. 103(5) (1995) p. 1878-1885 Mol.Phys. 80(6) (1993) p. 1431-1441 In the past, I've been using them with good results. However, you have to be careful when using these, because some ECP's have a r-squared form, while others don't. I think the Stuttgart ECP's belong to the last ones. Depending on the program you use, I could you help with an inputfile. You can also look at the Gaussian Basis Set Order form: http://www.emsl.pnl.gov:2080/forms/basisform.html Best wishes, Marcel Swart. ========================================= drs. Marcel Swart Theoretical Chemistry (MSC) Molecular Dynamics (GBB) Rijksuniversiteit Groningen Chemistry Department Nijenborgh 4 9747 AG Groningen The Netherlands tel : +31 - (0)50 - 3634377 fax : +31 - (0)50 - 3634441 E-mail : m.swart@chem.rug.nl WWW: http://hydra.chem.rug.nl/~swart/ ========================================= From chemistry-request@server.ccl.net Thu Oct 21 05:01:28 1999 Received: from qf.ub.es (dept.qf.ub.es [161.116.73.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA02624 for ; Thu, 21 Oct 1999 05:01:25 -0400 Received: from qf.ub.es (epsilon.qf.ub.es [161.116.73.185]) by qf.ub.es (8.9.1/8.9.1) with ESMTP id KAA32551 for ; Thu, 21 Oct 1999 10:53:50 +0200 Message-ID: <380ED4A2.D487A8AE@qf.ub.es> Date: Thu, 21 Oct 1999 10:54:14 +0200 From: fernando mota Reply-To: f.mota@qf.ub.es Organization: University of Barcelona X-Mailer: Mozilla 4.6 (Macintosh; I; PPC) X-Accept-Language: es-ES,es,en MIME-Version: 1.0 To: ccl Subject: MOLCAS Content-Type: text/plain; charset=iso-8859-1; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id FAA02625 I am trying to compile molcas4.1 in a SGI Origin200 IRIX64 with OS6.5 and fortran compiler 7.3, and when I execute the makefile the precompiler give me an error that says: f77 -c -O2 -64 -static -mips4 -i8 -r10000 -DIRIX64 -D__I8=1 -D__ENDIAN=1 faibj.f -o faibj.o No such feature exists (-5,116) ### Compiler Error during Scope Setup phase: ### unexpected bound f77 INTERNAL ERROR: /usr/lib32/cmplrs/mfef77 returned non-zero status 1 *** Error code 1 (bu21) *** Error code 1 (bu21) *** Error code 1 (bu21) Is there someone that knows what´s happening? I don´t understant why just in this module the Front_end fails and not in the others. Thanks for all Fernando Mota Chemical Physics Dept. Univ. of Barcelona From chemistry-request@server.ccl.net Thu Oct 21 07:00:08 1999 Received: from email.guomai.sh.cn (lxypklzeec@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA03939 for ; Thu, 21 Oct 1999 07:00:06 -0400 Received: from guomai.sh.cn ([202.101.13.17]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0FJY007IG9ACU5@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 19:01:25 +0800 (CST) Date: Thu, 21 Oct 1999 18:50:35 +0800 From: Yubo Fan Subject: Output file was deleted carelessly To: CHEMISTRY@ccl.net Message-id: <380EEFFB.C15F59CA@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.6 [en] (Win98; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Dear Sir, I finnished a NMR job, which spent 2 weeks. But the output file was deleted carelessly by a student. Is it possible to get all the information from the CheckPoint file? With best regards Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Thu Oct 21 10:49:21 1999 Received: from kevlar.pprd.abbott.com (kevlar.pprd.abbott.com [207.227.19.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA04938 for ; Thu, 21 Oct 1999 10:49:21 -0400 Received: from staple.pprd.abbott.com (mx1.pprd.abbott.com [10.250.91.76]) by kevlar.pprd.abbott.com (8.9.0/8.9.0) with ESMTP id JAA27241 for ; Thu, 21 Oct 1999 09:53:54 -0500 (CDT) Received: from wards.pprd.abbott.com (wards.pprd.abbott.com [10.250.254.216]) by staple.pprd.abbott.com (8.9.0/8.9.0) with ESMTP id JAA12917 for ; Thu, 21 Oct 1999 09:40:51 -0500 (CDT) Sender: bures@pprd.abbott.com Message-ID: <380F262D.94ACFB86@wards.pprd.abbott.com> Date: Thu, 21 Oct 1999 09:41:50 -0500 From: MARK BURES X-Mailer: Mozilla 4.06C-SGI [en] (X11; U; IRIX64 6.5 IP30) MIME-Version: 1.0 To: chemistry@ccl.net Subject: NCI database Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, Has anyone out there downloaded the publicly available NCI structures and biological (and other) data and merged them into one database, file, etc.? I've found the structures and some of the data separately and was wondering if anyone has performed the chore of combining this into one source. Thanks, Mark -- Mark G. Bures, Ph.D. Research Investigator 847-937-5458 Abbott Labs 847-937-2625 FAX 100 Abbott Park Rd D47E AP10-2 mark.bures@abbott.com Abbott Park, IL 60064-6100 From chemistry-request@server.ccl.net Thu Oct 21 11:37:24 1999 Received: from abello.unab.cl (abello.unab.cl [200.27.72.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA05156 for ; Thu, 21 Oct 1999 11:37:19 -0400 Received: from unab.abello ([200.27.72.153]) by abello.unab.cl (8.8.7/8.8.7) with SMTP id JAA02323 for ; Thu, 21 Oct 1999 09:02:38 -0300 Received: by unab.abello with Microsoft Mail id <01BF1BB7.43AADEE0@ unab.abello>; Thu, 21 Oct 1999 11:27:31 -0400 Message-ID: <01BF1BB7.43AADEE0@ unab.abello> From: =?iso-8859-1?Q?Ramiro_Arratia=2DP=E9rez?= To: "'CHEMISTRY@ccl.net'" Subject: =?iso-8859-1?Q?Interactive_Laboratory_Demonstration_CD=B4s?= Date: Thu, 21 Oct 1999 11:27:26 -0400 Dear CCLers: I am looking for Interactive Laboratory Demonstration of Experiments on CD's. I would appreciate any information where I can purchase this material. Yours, Ramiro Arratia-Perez, Ph.D. Facultad de Ciencias Básicas Escuela de Ingenieria Ambiental Republica 217, Santiago, CHILE Phone: (562)-689-5919 Ext. 383 Fax: (562) 697-0890 Email: raperez@abello.unab.cl From chemistry-request@server.ccl.net Thu Oct 21 13:06:30 1999 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA05509 for ; Thu, 21 Oct 1999 13:06:29 -0400 Received: from pinon.ccu.uniovi.es (pinon.ccu.uniovi.es [156.35.31.1]) by aleph.net.uniovi.es (PMDF V5.2-32 #38866) with ESMTP id <01JHENO92WQ60090RW@aleph.net.uniovi.es> for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 18:58:55 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es (8.9.2/8.9.2) id SAA04270; Thu, 21 Oct 1999 18:58:54 +0200 (METDST) Date: Thu, 21 Oct 1999 18:58:54 +0200 (METDST) From: Victor Lua~na Subject: Models for liquid ammonia To: CHEMISTRY@ccl.net Cc: pueyo@pinon.ccu.uniovi.es Message-id: <199910211658.SAA04270@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT Dear CCL'ers, I'm interested in the simulation of liquid ammonia and I would appreciate receiving suggestions of relevant literature on any of: * quantum mechanical calculation on cluster models of liquid ammonia * solvatation models of ammonia * electronic structure of metals in liquid ammonia I will resume to the list any relevant information. Thanks very much for your help. Best regards, Victor Lua~na -- HomePage %%http://www3.uniovi.es/~quimica.fisica/qcg/vlc/luana.html%% +----------------------------------------------+ +---^---/ / ! Victor Lua~na ! | ~ / Just in case ! Departamento de Quimica Fisica y Analitica ! | | you don't ! Universidad de Oviedo, 33006-Oviedo, Spain ! < / remember ! e-mail: %%victor@carbono.quimica.uniovi.es%% ! | / where Oviedo ! phone: +34-985-103491 fax: +34-985-103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/ From chemistry-request@server.ccl.net Thu Oct 21 18:40:18 1999 Received: from utadsm4.uta.edu (utadsm4.uta.edu [129.107.14.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA07766 for ; Thu, 21 Oct 1999 18:40:16 -0400 From: skgoh@utadsm4.uta.edu Received: (from skgoh@localhost) by utadsm4.uta.edu (AIX4.2/UCB 8.7/8.7) id RAA24190 for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 17:09:52 -0500 (CDT) Date: Thu, 21 Oct 1999 17:09:52 -0500 (CDT) Message-Id: <199910212209.RAA24190@utadsm4.uta.edu> To: CHEMISTRY@ccl.net Subject: CCL: Ru and Ag basis sets Dear CCL'ers, I am looking for a good quality all electron Gaussian basis set for Ruthenium and Silver. Any recommendation would be appreciated. Thanks in advance Sincerely, Sor Koon Goh Department of Chemistry and Biochemistry University of Texas at Arlington E-mail: skgoh@utadsm4.uta.edu