From chemistry-request@server.ccl.net Sat Sep 30 08:12:32 2000 Received: from kr-outmail1.lycos.co.kr ([211.51.63.160]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA19996 for ; Sat, 30 Sep 2000 08:11:58 -0400 Message-Id: <200009301211.IAA19996@server.ccl.net> From: nursekim@lycos.co.kr To: chemistry@ccl.net Subject: MP2 NMR Error Date: Sat, 30 Sep 2000 21:10:41 +0900 (KST) MIME-Version: 1.0 X-Mailer: SoftForum-WebMail 1.0 Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 8bit Dear CCLers, I have performed the calculation on 13C NMR chemical shift for some compounds using Gaussian 98. But I have encountered the error. Embarrassingly I can't calculate the chemical shift of reference, TMS. The output says: Estimated scratch disk usage= 65012376 words. Actual scratch disk usage= 64828629 words. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 64828629 words. (rs|ai) integrals will be sorted in core. ANorm= 0.1103718560D+01 E2 = -0.6404363466D+00 EUMP2 = -0.44804187799569D+03 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moment. iStart.ne.1 in Gobb11. Error termination via Lnk1e in /home/g98/l1002.exe. Job cpu time: 0 days 0 hours 10 minutes 39.1 seconds. File lengths (MBytes): RWF= 541 Int= 0 D2E= 0 Chk= 8 Scr= 1 The following is the input. %chk=TMSna %mem=400MB %rwf=a,255MW,b,255MW,c,255MW,d,255MW,e,255MW #T MP2=Direct/6-31G* NMR SCF=Tight Geom=Check Guess=Read Test 13C NMR Ref. 0 1 I don't know why the job is terminated abnormally, but it seems that this error is not due to the system resouces. What means iStart.ne.1? Would you please give me a tip of advice? sincerely yours, Nursekim ---------------------------------------------------------------- Lycos Korea Inc. http://www.lycos.co.kr ---------------------------------------------------------------- From chemistry-request@server.ccl.net Sat Sep 30 21:42:11 2000 Received: from mailgw.cc.uga.edu (mailgw.cc.uga.edu [128.192.1.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA23085 for ; Sat, 30 Sep 2000 21:42:11 -0400 Received: from zopyros.ccqc.uga.edu by mailgw.cc.uga.edu (LSMTP for Windows NT v1.1b) with SMTP id <0.025851E1@mailgw.cc.uga.edu>; Sat, 30 Sep 2000 21:42:03 -0400 Received: from localhost (zxwang@localhost) by zopyros.ccqc.uga.edu (8.9.1/8.9.1) with SMTP id VAA29662; Sat, 30 Sep 2000 21:42:02 -0400 Date: Sat, 30 Sep 2000 21:42:02 -0400 (EDT) From: Zhi-Xiang Wang To: chemistry@ccl.net cc: pradipta@si.fi.ameslab.gov, kresslists@kressworks.com, harry@chem.queensu.ca, Bernd.Hartke@RUS.Uni-Stuttgart.DE, aileen.cheung@ic.ac.uk Subject: summary: global minimum Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII My original question is: How to find a global minimum for a cluster with around 20 atoms. Acknowledgment: I appreciate greatly the answers from the following colleagues. Pradipta ---- pradipta@si.fi.ameslab.gov Jim ---- kresslists@kressworks.com Igor Shamovsky -----harry@chem.queensu.ca Bernd ------Bernd.Hartke@RUS.Uni-Stuttgart.DE Aileen----- aileen.cheung@ic.ac.uk Summary (1) Pradipta wrote: There are a number of methods to find global minimum structure. Because of its importance in various fields, the literature is spread over a wide variety of journals. I think the most useful methods are: Simulated annealing, Genetic algorithm, multicanonical algorithm. -huge number of papers have been published using those ( especially with the first two) algorithms. But it is very important what kind of potential you want to use for your systems. I am at present using full quantum mechanical calculation for some systems and unless the above mentioned algorithms are supplemented with a local optimization routine, it is very difficult to get anything. Even in general it may be a good idea to use local optimization technique with global optimization technique. (2) Jim suggested Try Tinker. You can find it at: http://dasher.wustl.edu/tinker/ (3) Igor told me The simulated annealing approach might be very efficient for your system (4) Bernd informed me one method I can suggest is Genetic Algorithms and their descendants; for this, you may want to check out my web page (see below), in particular J.Comput.Chem. 20 (1999) p.1752 and Z.Phys.Chem. 214 (2000) 1251. (5) Aileen asked me I am interested in the replies ... can you please forward me any information you get from the list? (6) I recommend the websites http://fandango.ch.cam.ac.uk and http://brian.ch.cam.ac.uk