From chemistry-request@server.ccl.net Mon Oct 1 03:35:35 2001 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f917ZZ524503 for ; Mon, 1 Oct 2001 03:35:35 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.33) id 15nxbt-00065c-00; Mon, 01 Oct 2001 09:35:29 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.169.143]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.33) id 15nxbs-00043a-00; Mon, 01 Oct 2001 09:35:28 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: <200109301343.f8UDh3529483@server.ccl.net> References: <200109301343.f8UDh3529483@server.ccl.net> Date: Mon, 1 Oct 2001 09:35:28 +0200 To: Denny From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:electron state of LaF? Cc: chemistry@ccl.net Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f917ZZ524504 > >I know the configuration (PI)(PI) can produce 3(Sigma)^(+), 3(Sigma)^(-), ^^^^ >3(Delta). ...for a delta state, you have to put two electrons in a l_z=2 orbital. Two electrons in one orbital, that makes a singlet for me. With the number of alpha electrons exceeding the number of beta electrons by 2, you should look for the triplets only --- 3(Sigma)^(-) ----. +---------------------------------+-------------------------------------+ | Prof. Christoph van Wüllen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universität Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Straße des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ -- From chemistry-request@server.ccl.net Mon Oct 1 09:35:13 2001 Received: from nau.ufpe.br ([150.161.200.220]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f91DZ8530693 for ; Mon, 1 Oct 2001 09:35:13 -0400 Received: from dqfex.ufpe.br (rumba.dqf.ufpe.br [150.161.5.90]) by nau.ufpe.br (8.8.5/8.8.5) with ESMTP id KAA26682; Mon, 1 Oct 2001 10:39:23 -0300 (EST) Sender: sidney@nau.ufpe.br Message-ID: <3BB87006.398929E0@dqfex.ufpe.br> Date: Mon, 01 Oct 2001 10:30:46 -0300 From: Sidney Ramos X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.4.2-2 i686) X-Accept-Language: en, pt-BR MIME-Version: 1.0 To: CCL List , Dalton Users List Subject: Problems in the Solaris !?!?!? Content-Type: multipart/mixed; boundary="------------5A56D40DA450C6DDA750BF44" This is a multi-part message in MIME format. --------------5A56D40DA450C6DDA750BF44 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi All, I am running the Dalton 1.2 in Solaris (Ultrasparc Computer with 1GB RAM, 15GB in the work space). I have been trying to run a Shielding Constants and Spin-Spin Coupling calculation of benzene, RHF/AhlrichsVTZ, but the program stop and write: Anybody can help me? Thanks for any help! Sidney Ramos LQTC-DQF-CCEN-UFPE ***************************************** **** OUTPUT FROM DALTON SHELL SCRIPT **** ***************************************** Version 1.2 (00/07/21) Invocation: /net/samba/scratch/sidney/dalton12/dalton Fri Sep 28 19:56:55 EST 2001 Invocation: /net/samba/scratch/sidney/dalton12/dalton12 -b /home/sidney/work_samba/dalton12/basis/ benzeno_opt benzeno_opt Fri Sep 28 18:55:31 EST 2001 Calculation: benzeno_opt_benzeno_opt (input files: benzeno_opt.dal and benzeno_opt.mol) PID : 25136 Nodes : 1 Input dir : /scratch/sidney/Local_dense/Spin_Spin/Benzeno_X Scratch dir: /scratch/sidney/benzeno_opt read sue: [25] Inappropriate ioctl for device logical unit 9, named 'AOTWOINT' lately: reading sequential unformatted external IO Abort - core dumped --------------5A56D40DA450C6DDA750BF44 Content-Type: text/plain; charset=us-ascii; name="benzeno_opt.dal" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="benzeno_opt.dal" **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTION .HF **PROPERTIES .SHIELD .SPIN-S *END OF INPUT --------------5A56D40DA450C6DDA750BF44 Content-Type: text/plain; charset=us-ascii; name="benzeno_opt.mol" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="benzeno_opt.mol" BASIS AhlrichsVTZ NMR parameters - Geom. Optzed MP2/6-311G** 12345678901234567890123456789012345678901234567890 12 1 6. 1 C1 1.254347 -0.619783 0.000044 6. 1 C2 0.090422 -1.396169 -0.000134 6. 1 C3 -1.163923 -0.776397 0.000142 6. 1 C4 -1.254348 0.619783 -0.000182 6. 1 C5 -0.090421 1.396170 0.000097 6. 1 C6 1.163923 0.776396 -0.000064 1. 1 H7 2.228535 -1.101123 0.000024 1. 1 H8 0.160648 -2.480513 0.000145 1. 1 H9 -2.067887 -1.379373 0.000078 1. 1 H10 -2.228539 1.101123 0.000195 1. 1 H11 -0.160647 2.480516 -0.000043 1. 1 H12 2.067888 1.379371 0.000179 --------------5A56D40DA450C6DDA750BF44-- From chemistry-request@server.ccl.net Mon Oct 1 09:52:58 2001 Received: from nau.ufpe.br ([150.161.200.220]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f91Dqs531040 for ; Mon, 1 Oct 2001 09:52:54 -0400 Received: from dqfex.ufpe.br (rumba.dqf.ufpe.br [150.161.5.90]) by nau.ufpe.br (8.8.5/8.8.5) with ESMTP id KAA26729; Mon, 1 Oct 2001 10:50:05 -0300 (EST) Sender: sidney@nau.ufpe.br Message-ID: <3BB8728C.E8B67EB8@dqfex.ufpe.br> Date: Mon, 01 Oct 2001 10:41:32 -0300 From: Sidney Ramos X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.4.2-2 i686) X-Accept-Language: en, pt-BR MIME-Version: 1.0 To: CCL List , Dalton Users List Subject: There is some special format in the parallel inputs from DALTON 1.2 !?!?!?! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Dalton users, I did a calculation of Dalton 1.2 to MeF molecule with Ahlrich VTZ base set and It was everything ok! ***************************************** **** OUTPUT FROM DALTON SHELL SCRIPT **** ***************************************** Version 1.2 (00/07/21) Invocation: /net/samba/scratch/sidney/dalton12/dalton12 -b /home/sidney/work_samba/dalton12/basis/ MeF MeF Tue Sep 25 14:19:19 EST 2001 Calculation: MeF_MeF (input files: MeF.dal and MeF.mol) PID : 28668 Nodes : 1 Input dir : /scratch/sidney/Local_dense/PARALLEL Scratch dir: /scratch/MeF STOP: *** End of DALTON calculation *** real 4:46.0 user 33.3 sys 11.8 But when I added the option .PARALLEL in the input file MeF.dal and I did run again, some problem happened !!! if the "mol" file is the same, what is this and what can I do to solve this? There is some special format to Parallel inputs? PS: This parallel calculation do not stop afer 15 minutes!!! PS1: I run all the parallel test files and in all everything is OK! ***************************************** **** OUTPUT FROM DALTON SHELL SCRIPT **** ***************************************** Version 1.2 (00/07/21) Invocation: /net/samba/scratch/sidney/dalton12/dalton12 -n 2 MeF_par MeF_par Tue Sep 25 14:40:18 EST 2001 Calculation: MeF_par_MeF_par (input files: MeF_par.dal and MeF_par.mol) PID : 25212 Nodes : 2 Input dir : /net/forro/scratch/sidney/Local_dense/PARALLEL Scratch dir: /scratch//MeF_par DALTON: default work memory size used. Work memory size (LMWORK): 32769694 = 250.01 megabytes. Default basis set library used: /scratch/sidney/dalton12/basis/ dofio: [1015] read unexpected character lately: reading sequential formatted internal IO part of last string: ^@^@^@|^@^@^@^@^@ Thanks for any help! Sidney Ramos LQTC -DQF-CCEN-UFPE sidney@dqfex.ufpe.br MeF.dal bellow: **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTION .HF **PROPERTIES .SHIELD .SPIN-S *END OF INPUT MeF.mol bellow: BASIS AhlrichsVTZ NMR parameters 12345678901234567890123456789012345678901234567890 5 1 9. 1 F 0.000000 0.000000 0.00000 6. 1 C 1.391800 0.000000 0.00000 1. 1 H 1.777430 1.043950 0.00000 1. 1 H 1.777430 -0.521970 0.90409 1. 1 H 1.777430 -0.521980 -0.90409 MeF_par.dal bellow: **DALTON INPUT .RUN PROPERTIES .PARALLEL **WAVE FUNCTION .HF **PROPERTIES .SHIELD .SPIN-S *END OF INPUT MeF_par.mol bellow: BASIS AhlrichsVTZ NMR parameters 12345678901234567890123456789012345678901234567890 5 1 9. 1 F 0.000000 0.000000 0.00000 6. 1 C 1.391800 0.000000 0.00000 1. 1 H 1.777430 1.043950 0.00000 1. 1 H 1.777430 -0.521970 0.90409 1. 1 H 1.777430 -0.521980 -0.90409 From chemistry-request@server.ccl.net Mon Oct 1 11:42:31 2001 Received: from spider.irb.hr ([161.53.131.146]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f91FgP501095 for ; Mon, 1 Oct 2001 11:42:28 -0400 Received: from localhost (boris@localhost) by spider.irb.hr (8.10.0/8.10.0) with ESMTP id f91Lish14167 for ; Mon, 1 Oct 2001 17:44:55 -0400 Date: Mon, 1 Oct 2001 17:44:54 -0400 (EDT) From: Borislav Kovacevic To: chemistry@ccl.net Subject: file size limits Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLers, My question is: why are total size of temporary files in Gussian (rwf) and in Molpro limited to max. 16 Gb under the Linux operating sistem. I know that in 32 bit operating system maximum file size is 2GB. In Gaussian I can split rwf files but 8 (16GB) is maximum number of them. Why? In new version of Linux (kernel 2.4) this 2 Gb problem is solved, i.e. I can have a file larger than 2 Gb. I tried with Molpro and sucessfully wrote file larger than 2 Gb, but it seems that there is a 16 Gb limit anyway. Why this limit exists and is there any way to change it? Thanks very much! =========================================================================== Boris Kovacevic Phone: (385) (1) 4561-117 Quantum chemistry group Fax: (385) (1) 4680-197 "Rudjer Boskovic" Institute e-mail: borislav.kovacevic@irb.hr Bijenicka 54, 10000 Zagreb Croatia ============================================================================ From chemistry-request@server.ccl.net Mon Oct 1 11:55:29 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f91FtT501366 for ; Mon, 1 Oct 2001 11:55:29 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA02108; Mon, 1 Oct 2001 11:55:27 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 01 Oct 2001 11:54:36 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GKJ00L36ANA3D@lvlmail.unitedcatalysts.com>; Mon, 01 Oct 2001 11:49:58 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 01 Oct 2001 11:54:47 -0400 Content-return: allowed Date: Mon, 01 Oct 2001 11:54:47 -0400 From: "Shobe, Dave" Subject: RE: electron state of LaF? To: =?iso-8859-1?Q?=27Christoph_van_W=FCllen=27?= , Denny Cc: chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629DDAB25F@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f91FtT501367 3(Delta) is a possible state of (PI)(PI) only when these two singly-occupied orbitals are from different pairs of pi orbitals. E.g. one electron in the bonding pi orbital, and the other in the antibonding pi orbital. I don't think such a state would ever be the ground state however. --David -----Original Message----- From: Christoph van Wüllen [mailto:Christoph.vanWullen@tu-berlin.de] Sent: Monday, October 01, 2001 3:35 AM To: Denny Cc: chemistry@ccl.net Subject: CCL:electron state of LaF? > >I know the configuration (PI)(PI) can produce 3(Sigma)^(+), 3(Sigma)^(-), ^^^^ >3(Delta). >...for a delta state, you have to put two electrons in a l_z=2 orbital. Two electrons in one orbital, that makes a singlet for me. With the number of alpha electrons exceeding the number of beta electrons by 2, you should look for the triplets only --- 3(Sigma)^(-) ----. +---------------------------------+-------------------------------------+ | Prof. Christoph van Wüllen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universität Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Straße des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ -- -= 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