From chemistry-request@www.ccl.net Fri Nov 6 05:27:14 1998 Received: from ursa.cns.umist.ac.uk (ursa.cns.umist.ac.uk [130.88.210.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA22981 Fri, 6 Nov 1998 05:27:08 -0500 (EST) Received: from fs1.ch.umist.ac.uk ([130.88.113.1]) by ursa.cns.umist.ac.uk with esmtp (Exim 1.92 #2) id 0zbj6g-0005mv-00; Fri, 6 Nov 1998 10:27:06 +0000 Received: from UK-AC-UMIST-CH-FS1/SpoolDir by fs1.ch.umist.ac.uk (Mercury 1.44); 6 Nov 98 10:27:05 GMT Received: from SpoolDir by UK-AC-UMIST-CH-FS1 (Mercury 1.43); 6 Nov 98 10:26:48 GMT From: "Dr. P.L.A. Popelier" Organization: UMIST To: qibvigap@lg.ehu.es Date: Fri, 6 Nov 1998 10:26:42 -0000 Subject: MORPHY1.0 vs MORPHY98 Reply-to: pla@umist.ac.uk CC: CHEMISTRY@www.ccl.net Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01a) Message-Id: Dear Pablo, Thanks for your interest in MORPHY. However, I am somewhat disappointed you send misleading observations into Cyberspace... MORPHY1.0 cannot handle f-functions, as the manual says on p.213 ("restrictions")! However, MORPHY98 CAN deal with f-functions. If you are interested in the latter program, please consult the following webpage : http://www.ch.umist.ac.uk/morphy Good luck ! Paul Popelier From chemistry-request@www.ccl.net Fri Nov 6 06:53:35 1998 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA23223 Fri, 6 Nov 1998 06:53:31 -0500 (EST) Received: from chemie.uni-marburg.de (pc15142.Chemie.Uni-Marburg.DE [137.248.151.103]) by sg1503.chemie.uni-marburg.de (8.9.1a/8.9.0/schn) with ESMTP id MAA06120; Fri, 6 Nov 1998 12:53:05 +0100 (MET) Message-ID: <3642E340.B0F966AD@chemie.uni-marburg.de> Date: Fri, 06 Nov 1998 12:53:57 +0100 From: Jamal Uddin X-Mailer: Mozilla 4.07 [en] (Win95; I) MIME-Version: 1.0 To: qibvigap@lg.ehu.es, CHEMISTRY@www.ccl.net Subject: AIMPAC 95! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Pablo, Bader's original AIMPAC 95 can handle f functions now. You can download the code from the official download page for the AIMPAC suite of software applications in http://www.chemistry.mcmaster.ca/aimpac/download.html Sincerely Jamal Uddin Universitaet Marburg Germany From chemistry-request@www.ccl.net Fri Nov 6 07:32:19 1998 Received: from lgsx01.lg.ehu.es (lgsx01.lg.ehu.es [158.227.2.34]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA23352 Fri, 6 Nov 1998 07:32:14 -0500 (EST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx01.lg.ehu.es (8.8.5/8.8.5) with SMTP id NAA23707 for ; Fri, 6 Nov 1998 13:31:14 +0100 (MET) Date: Fri, 6 Nov 1998 13:31:21 +0100 (MET) From: Pablo Vitoria Garcia To: ccl Subject: About AIMPAC and Morphy Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Regarding my question about f functions with AIMPAC and MORPHY, first I must apologize to Dr. Popelier. He was very kind to send me his program a time ago, and the documentation (that he also sent) clearly states that Morphy1.0 cannot handle f-functions. But the new code MORPHY98 does. Second, I was wrong about AIMPAC. It can handle f functions, as I checked today on an isolated Ni atom. I thank everybody who wrote to me about AIMPAC (Jamal Uddin, Richard Bone, Curt Breneman, Carles Bo and Victor Lua~na). So I guess my problem is somewhere else. I am sorry I passed some misleading observations about these two great programs. I was in a hurry and I didn't check everything that could be wrong with the .wfn file generated by G94. Did any of you find some problem with .wfn files generated with G94? For example, 'extreme' does not even start to calculate. Thanks a lot to everyone Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Nov 6 09:30:20 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 JAA27855 Fri, 6 Nov 1998 09:30:06 -0500 (EST) From: dasf@lua.ifi.unicamp.br Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id MAA09480 for ; Fri, 6 Nov 1998 12:29:28 -0200 (BDB) Received: from nt-pos.ifi.unicamp.br(143.106.39.133), claiming to be "nt_pos" via SMTP by lua.ifi.unicamp.br, id smtpdaajipa; Fri Nov 6 12:29:19 1998 Message-Id: <3.0.6.32.19981106122919.008f4520@lua.ifi.unicamp.br> X-Sender: dasf@lua.ifi.unicamp.br X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 06 Nov 1998 12:29:19 -0200 To: CHEMISTRY@www.ccl.net Subject: First, second, ... neighbours Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi everyone, I need to find the number and the distance between the first, second,...,sixth neighbors in the most common cristal structures (FCC, BCC, SC). Does anybody knows a reference where I can find those informations? Thanks in advance and please, reply to me directly. Demetrio From chemistry-request@www.ccl.net Thu Nov 5 03:15:04 1998 Received: from dndhost.ruc.dk (dndhost.ruc.dk [130.225.220.22]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA20845 Thu, 5 Nov 1998 03:15:03 -0500 (EST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by dndhost.ruc.dk (8.8.8+DND/8.8.8) with ESMTP id JAA18047; Thu, 5 Nov 1998 09:14:30 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.40); 5 Nov 98 09:15:30 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.40); 5 Nov 98 09:15:19 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: "Eun Joo Lee" Date: Thu, 5 Nov 1998 09:15:18 +0100 Subject: Re: CCL:G:normal mode CC: chemistry@www.ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <49509225901@virgil.ruc.dk> Eun Joo Lee: > Does anybody know how to increase the significant number for normal mode in > Gaussian94 calculation? Include the option HPModes (e.g., Freq=HPModes). This will give you 5 digits. Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@www.ccl.net Fri Nov 6 16:04:46 1998 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA00507; Fri, 6 Nov 1998 16:04:41 -0500 (EST) Received: from pinon.ccu.uniovi.es by aleph.net.uniovi.es (PMDF V5.1-11 #30226) with ESMTP id <01J3V9TSANYI000G38@aleph.net.uniovi.es>; Fri, 6 Nov 1998 21:46:44 +0100 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es id VAA07909; Fri, 06 Nov 1998 21:47:20 +0100 (MET) Date: Fri, 06 Nov 1998 21:47:20 +0100 (MET) From: Victor Lua~na Subject: Re: CCL:First, second, ... neighbours To: CHEMISTRY@www.ccl.net, chemistry-request@www.ccl.net Message-id: <199811062047.VAA07909@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=X-roman8 Content-transfer-encoding: 7bit > Date: Fri, 06 Nov 1998 12:29:19 -0200 > From: dasf@lua.ifi.unicamp.br > Subject: CCL:First, second, ... neighbours > To: CHEMISTRY@www.ccl.net > Hi everyone, > I need to find the number and the distance between the first, second,...,sixth > neighbors in the most common cristal structures (FCC, BCC, SC). > Does anybody knows a reference where I can find those informations? > Thanks in advance and please, reply to me directly. > Demetrio You can check tessel, available as a free source code, that does that and many other things related to calculating and plotting the crystalline structure. You will find tessel at: http://www.uniovi.es/~quimica.fisica/qcg/tessel/tessel.html Best regards, Victor Lua~na victor@carbono.quimica.uniovi.es -- 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)-8-5103491 fax: (34)-8-5103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/