From chemistry-request@www.ccl.net Sat Mar 27 01:01:08 1999 Received: from bak-pd.online.sh.cn ([202.96.209.140]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA12135 Sat, 27 Mar 1999 01:01:07 -0500 (EST) Received: from finechem (ppp141-33-109-202.online.sh.cn [202.109.33.141]) by bak-pd.online.sh.cn (8.9.1a/8.9.1) with ESMTP id OAA11530 for ; Sat, 27 Mar 1999 14:01:24 +0800 (CST) Message-Id: <199903270601.OAA11530@bak-pd.online.sh.cn> From: "Jiang Aiguo" To: Subject: mopac7 polar TDHF Date: Sat, 27 Mar 1999 14:02:23 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1157 MIME-Version: 1.0 Content-Type: text/plain; charset=HZ-GB-2312 Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit dear sir, I want to use mopac7(for dos)-polar to do TDHF calculations. Who can send me several data-input examples ? Thank you for your help. Dr. Aiguo Jiang e-mail: jag@163.net From chemistry-request@www.ccl.net Sat Mar 27 08:33:36 1999 Received: from rudjer.irb.hr (kiralj@rudjer.irb.hr [161.53.128.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA12994 Sat, 27 Mar 1999 08:33:26 -0500 (EST) Received: from localhost (kiralj@localhost) by rudjer.irb.hr (8.9.1a/8.9.1SS) with SMTP id OAA29167 for ; Sat, 27 Mar 1999 14:33:25 +0100 (MET) Date: Sat, 27 Mar 1999 14:33:25 +0100 (MET) From: Rudolf Kiralj To: CHEMISTRY@www.ccl.net Subject: MOPAC partial atomic charges Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear NETTERS, can anyone tell me, about the MOPAC default partial atomic charges, which appear in output files together with Cartesian atomic coordinates: are these charges Mulliken charges or of some other kind, how are they obtained??? Thanks in advance for any information Rudolf From chemistry-request@www.ccl.net Sat Mar 27 09:21:48 1999 Received: from rudjer.irb.hr (kiralj@rudjer.irb.hr [161.53.128.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA13136 Sat, 27 Mar 1999 09:21:44 -0500 (EST) Received: from localhost (kiralj@localhost) by rudjer.irb.hr (8.9.1a/8.9.1SS) with SMTP id PAA05748 for ; Sat, 27 Mar 1999 15:21:41 +0100 (MET) Date: Sat, 27 Mar 1999 15:21:40 +0100 (MET) From: Rudolf Kiralj To: chemistry@www.ccl.net Subject: MOPAC partial atomic charges Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear NETTERS, can anyone tell me, about the MOPAC default partial atomic charges, which appear in output files together with Cartesian atomic coordinates: are these charges Mulliken charges or of some other kind, how are they obtained??? Thanks in advance for any information Rudolf From chemistry-request@www.ccl.net Sat Mar 27 10:23:30 1999 Received: from majuelo.sdi.uam.es (majuelo.sdi.uam.es [150.244.9.25]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA13406 Sat, 27 Mar 1999 10:23:28 -0500 (EST) Received: from roble.sdi.uam.es (bosque.sdi.uam.es [150.244.9.71]) by majuelo.sdi.uam.es (8.8.5/8.8.5) with SMTP id QAA12144 for ; Sat, 27 Mar 1999 16:23:26 +0100 (MET) Received: from brihuega ([150.244.37.59]) by roble.sdi.uam.es with SMTP for chemistry@www.ccl.net; Sat, 27 Mar 1999 16:23:26 +0100 Message-Id: <1.5.4.16.19990327151753.2bd7643c@bosque.sdi.uam.es> X-Sender: depaz@bosque.sdi.uam.es X-Mailer: Windows Eudora Light Version 1.5.4 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 27 Mar 1999 16:17:53 +0100 To: chemistry@www.ccl.net From: Dr Jose Luis Garcia de Paz Subject: G98 in parallel Hi CCL'ers We have here some problems running G98 in more than one cpu. It runs o.k. in a single cpu in our Dec Alpha system but it fails giving error message when using two or more cpu. Error messages are not always the same even running twice the same job. It looks like a problem with shared memory. Anybody knows a hint to run G98 in parallel ? Thank you. Regards Jose _____________ Dr. Jose Luis Garcia de Paz |_ / Departamento de Quimica Fisica | | Facultad de Ciencias, C-XIV-602 | 0 / Universidad Autonoma de Madrid < | Telephon: +34-91-397.4957 or 4263 Ctra de Colmenar Km. 15 |_ ___/ Fax: +34-91-397.4512 E-28049 Madrid (SPAIN) \/ E-mail: alt E-mail: http://www.uam.es/qfa/depaz.html http://www.adi.uam.es/~depaz