From chemistry-request@server.ccl.net Tue May 1 06:51:30 2001 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f41ApTI15062 for ; Tue, 1 May 2001 06:51:29 -0400 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id OAA25190 for ; Tue, 1 May 2001 14:01:18 -1700 (Mideast/Riyadh) Received: from localhost (azhary@localhost) by sun1.ksu.edu.sa (8.9.0/8.7.3) with SMTP id NAA16638 for ; Tue, 1 May 2001 13:48:25 -0300 (GMT) Date: Tue, 1 May 2001 13:48:25 -0300 (GMT) From: "Adel Abbas Ali Elazhary Sci. College" X-Sender: azhary@sun1 To: chemistry@ccl.net Subject: Re: CCL:Frequencies of K+ complexes with ecp. basis set In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl netters: Thank you very much for the replies I got concerning this problem. I want to add that the problem happens for B3LYP not for HF and for ECP basis sets as for K+ and Rb+ but not for Li+ and Na+. It is also reproducible. I want also to add that Doug Fox of Gaussian kindly asked me to send him the input and output and hope to find a solution. Best regards, Adel El-Azhary On Mon, 30 Apr 2001, Adel Abbas Ali Elazhary Sci. College wrote: > > > Dear CCL netters: > > I am using the G98W prgroam and doing b3lyp/6-31+G(d) frequency calculations > on complexes with K+. For K+ I am using the Hay and Wadt's ECP. I do first > the geometry optimization and frequency calculations for the parent molecule > at the b3lyp/6-31+g(d) level without any problems. Then I add K+ and its > basis set and ECP and do the geometry optimization without problems. > But when I do the frequency job the program stops after calculating SCF > energy and a window appears with the following massege > > ======================================================================== > > "This program has performed an illegal operation and will shut down. > > If the problem persists contact the program vendon" > > When I push the details buttom I get > > "L1101 carried out an invalid page fault in module L1101.exe at 016f:00512ela" > > ======================================================================== > > the last part of the output where the program stops follows. Any help > with this sustaining problem is most appreaciated. > > Best regards, > > Adel El-Azhary > > > ======================================================================== > > > Density has only Abelian symmetry. > SCF Done: E(RB+HF-LYP) = -643.334714426 A.U. after 12 cycles > Convg = 0.5138D-08 -V/T = 2.0375 > S**2 = 0.0000 > KE= 6.201038908125D+02 PE=-3.372254520822D+03 EE= 1.162535360089D+03 > Leave Link 502 at Sun Apr 29 19:29:58 2001, MaxMem= 13107200 cpu: 3497.0 > (Enter C:\G98W\l801.exe) > Range of M.O.s used for correlation: 1 274 > NBasis= 275 NAE= 52 NBE= 52 NFC= 0 NFV= 0 > NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 > > **** Warning!!: The largest alpha MO coefficient is 0.42202818D+02 > > Leave Link 801 at Sun Apr 29 19:29:59 2001, MaxMem= 13107200 cpu: 1.0 > > > =========================== end of output ============================= > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Tue May 1 06:51:51 2001 Received: from mail-b.bcc.ac.uk ([144.82.100.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f41ApoI15079 for ; Tue, 1 May 2001 06:51:51 -0400 Received: from dale.ri.ac.uk by mail-b.bcc.ac.uk with SMTP (Mailer) with ESMTP; Tue, 1 May 2001 11:51:46 +0100 Received: from ri.ac.uk (davy.ri.ac.uk) by dale.ri.ac.uk (Content Technologies SMTPRS 4.1.5) with SMTP id for ; Tue, 1 May 2001 11:46:00 +0100 Received: from faraday.ri.ac.uk by ri.ac.uk (5.x/SMI-SVR4) id AA13539; Tue, 1 May 2001 11:51:46 +0100 Received: from localhost by faraday.ri.ac.uk (980427.SGI.8.8.8) id LAA11310; Tue, 1 May 2001 11:51:46 +0100 (BST) Date: Tue, 1 May 2001 11:51:46 +0100 (BST) From: "Martin D. Foster" X-Sender: martinf@faraday Reply-To: "Martin D. Foster" To: CHEMISTRY@ccl.net Subject: CCL: Calculating the Vertex Symbols Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, could anyone point me to a piece of code that calculates the vertex symbols of a crystal structure? TIA cheers, martin. -------------------------------------------------------------------------- Martin D. Foster Royal Institution of Great Britain Phone: +44 (0)207-409-2992 Registered Charity Number 227938 Fax: +44 (0)207-629-3569 Davy Faraday Research Laboratory email: martinf@ri.ac.uk 21 Albemarle Street LONDON W1S 4BS, UK __________________________________________________________________________ ********************************************************************** This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. 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This footnote also confirms that this email message has been swept by MIMEsweeper for the presence of computer viruses. www.mimesweeper.com ********************************************************************** From chemistry-request@server.ccl.net Tue May 1 15:07:57 2001 Received: from dedalus.lcc.ufmg.br ([150.164.65.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f41J7uI20087 for ; Tue, 1 May 2001 15:07:56 -0400 Received: from dedalus.lcc.ufmg.br (IDENT:irwin@nequim.qui.ufmg.br [150.164.20.132]) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id QAA05552; Tue, 1 May 2001 16:07:54 -0300 Sender: irwin@dedalus.lcc.ufmg.br Message-ID: <3AEF0D6E.56D1051D@dedalus.lcc.ufmg.br> Date: Tue, 01 May 2001 16:24:30 -0300 From: irwin Reply-To: iram@dedalus.lcc.ufmg.br Organization: ufmg X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.14-15mdk i586) X-Accept-Language: pt-BR, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Where obtain the g++ compiler free? X-Priority: 1 (Highest) Content-Type: multipart/mixed; boundary="------------3EB0F8BCB384403FCF93DB4B" This is a multi-part message in MIME format. --------------3EB0F8BCB384403FCF93DB4B Content-Type: multipart/alternative; boundary="------------E6CA3E6028C14F5075E10AB8" --------------E6CA3E6028C14F5075E10AB8 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all; I want programs compiled with gcc and g77 for compile one program using g++ compiler. Has anyone used the g++ compiler? Has someone been through this and/or can help me with these things? Where obtain the g++ compiler free? Please send your responses directly to me at iram@dedalus.lcc.ufmg.br Thank you in advance for your help. -- Irwin Alencar de Menezes Nequim - Núcleo de Estudos em Química Medicinal Av Antonio Carlos 6627 - ICEx - Dep. Chemistry PHone: 31-3499 57 65 Fax: 31- 3499 57 00 Email: iram@dedalus.lcc.ufmg.br iram2003@bol.com.br --------------E6CA3E6028C14F5075E10AB8 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all;

I want  programs compiled with gcc and g77  for compile one program using g++ compiler. Has anyone used the g++ compiler? Has someone been through this and/or can help me with these things? Where obtain the g++ compiler free?
Please send your responses directly to me at iram@dedalus.lcc.ufmg.br
Thank you in advance for your help. 

-- 
Irwin Alencar de Menezes
Nequim - Núcleo de Estudos em Química Medicinal
Av Antonio Carlos 6627 - ICEx - Dep. Chemistry
PHone: 31-3499 57 65    Fax: 31- 3499 57 00
Email: iram@dedalus.lcc.ufmg.br
        iram2003@bol.com.br
  --------------E6CA3E6028C14F5075E10AB8-- --------------3EB0F8BCB384403FCF93DB4B Content-Type: text/x-vcard; charset=us-ascii; name="iram.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for irwin Content-Disposition: attachment; filename="iram.vcf" begin:vcard n:Menezes;Irwin tel;fax:+55 (31) 3499 57 00 tel;work:+55 (31) 3499 57 65 x-mozilla-html:FALSE org:UFMG;Química - ICEx version:2.1 email;internet:iram@dedalus.lcc.ufmg.br title:Pós-graduando note:Iram2003@bol.com.br adr;quoted-printable:;;Av. Antonio Carlos 6627=0D=0ANEQUIM - Nucleo de Estudo em Qu=EDmica Medicinal=0D=0ADep. de Qu=EDmica;Belo Horizonte;Minas Gerais;31270-901;Brazil x-mozilla-cpt:;-704 fn:Irwin Menezes end:vcard --------------3EB0F8BCB384403FCF93DB4B--