From ccl@ccl.net Fri Oct 3 23:43:29 2003 -0400 Return-Path: Subject: Message for the net Date: Sat, 4 Oct 2003 11:43:11 +0800 Message-ID: <66D81B2C7B5E5F43908C5DD18C50D8822C0DFF_at_MBXSRV06.stf.nus.edu.sg> Dear Netters, Does anyone know of the software (besides DGauss) which can be used to calculate UV photoionization cross-sections for molecules. Many thanks for any suggestions! Yours sincerely Igor Novak Dept. of Chemistry National University of Singapore chmigorn_at_nus.edu.sg From chemistry-request@ccl.net Sat Oct 4 07:45:24 2003 Received: from prserv.net (asmtp1.prserv.net [32.97.166.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h94Biq59012867 for ; Sat, 4 Oct 2003 07:44:52 -0400 Received: from attglobal.net (dhcp065-029-082-127.indy.rr.com[65.29.82.127]) by prserv.net (asmtp1) with SMTP id <2003100411445125103ttkq9e> (Authid: usinet.jmmckel); Sat, 4 Oct 2003 11:44:51 +0000 Message-ID: <3F7E6AB2.55AC2D4A)at(attglobal.net> Date: Sat, 04 Oct 2003 06:37:39 +0000 From: John McKelvey Reply-To: jmmckel)at(attglobal.net Organization: McKelvey Computational Chemistry X-Mailer: Mozilla 4.75 [en]C-CCK-MCD (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry)at(ccl.net Subject: Compilation for SMP operations using Intel fortran compiler Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.2 required=7.0 tests=DATE_IN_PAST_03_06,USER_AGENT_MOZILLA_XM,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) CCLers I am trying to get a paramater optimization to work for MOPAC on a dual processor XEON machine using the Intel compiler, and coarse grain parallelism. I have what is probably a trivial problem.. how to get the compiler, either at compile or link time to pick up the "wait" and "fork" code.. Suggestions welcomed! Many thanks! John McKelvey From chemistry-request@ccl.net Sat Oct 4 12:24:08 2003 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h94GNb59019827 for ; Sat, 4 Oct 2003 12:23:37 -0400 Received: from gollum.unb.ca (gollum.unb.ca [131.202.3.51]) by mailserv.unb.ca (8.12.10/8.12.6) with ESMTP id h94GNNmc016679 for ; Sat, 4 Oct 2003 13:23:23 -0300 Received: from gollum.unb.ca (localhost.localdomain [127.0.0.1]) by gollum.unb.ca (8.12.8/8.12.8) with ESMTP id h94GNMkg013450 for ; Sat, 4 Oct 2003 13:23:22 -0300 Received: (from apache@localhost) by gollum.unb.ca (8.12.8/8.12.8/Submit) id h94GNMqU013448 for chemistry(at)ccl.net; Sat, 4 Oct 2003 13:23:22 -0300 Received: from athlon2.chem.unb.ca (athlon2.chem.unb.ca [131.202.171.176]) by webmail.unb.ca (IMP) with HTTP for ; Sat, 4 Oct 2003 13:23:22 -0300 Message-ID: <1065284602.3f7ef3fab71db(at)webmail.unb.ca> Date: Sat, 4 Oct 2003 13:23:22 -0300 From: Joey Harriman To: CCL posting Subject: QST3 calculation in Gaussian MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 131.202.171.176 X-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: not spam (whitelisted), SpamAssassin (score=-0.6, required 5, SPAM_PHRASE_00_01, USER_AGENT, USER_AGENT_IMP) X-Spam-Status: No, hits=3.2 required=7.0 tests=RCVD_IN_OSIRUSOFT_COM,USER_AGENT_IMP,X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, I am trying to restart a qst3 transition state calculation in G98W from a checkpoint file, but am continually getting syntax errors in the output file and the job is being terminated. The following error is reported in the out file: # HF/6-31G* scf =qc pop=mk iop(6/33=2) iop(6/46=2) opt=(restart,qst3, MaxCycle=9 ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ' Last state="OPT2" TCursr= 9023 LCursr=**** Error termination via Lnk1e in c:\program files\Gaussian98\l1.exe. Any sugestions? Any help would be greatly appreciated. Thanks in advance, Joey Harriman ---------------------------------- Joey Harriman MSc Computational Chemistry University of New Brunswick Room 228 Toole Hall s808o(at)unb.ca 476-6543 ----------------------------------