From owner-chemistry@ccl.net Sat Jan 21 04:23:00 2006 From: "Georg Lefkidis lefkidis+*+physik.uni-kl.de" To: CCL Subject: CCL:G: Unpaired electrons (not high spin) Message-Id: <-30595-060121035205-13188-DQzx0McggNhffU1SgV3iQA[]server.ccl.net> X-Original-From: Georg Lefkidis Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="utf-8" Date: Sat, 21 Jan 2006 09:51:44 +0100 Mime-Version: 1.0 Sent to CCL by: Georg Lefkidis [lefkidis(_)physik.uni-kl.de] Thank you all for yor answers, but I probably did not express my self correctly. I don't want to calculate a high spin state. In fact I want to calculate a low state of multiplicities 1 and 3, but with 4 upaired electrons. In other words the antiferromagnetic exchange coupling of two d^8 transition metal ions. After I sent my first message I discovered a similar case in the G03 official news letter. Here is the address http://www.gaussian.com/g_news/sum05/newsletter_g03_tips.htm I woneder now, whether it is possible to extend this to, say, a four ion modell.. Regards Georg > Sent to CCL by: "Abrash, Samuel" [sabrash : richmond.edu] > I think you just set the multiplicity to 3, i.e. in the line preceding the input geometry instead of 0 1, indicating a charge of 0 and a multiplicity of 1 you'd put 0 3 (charge 0, multiplicity of 3). > > Best, > Sam > > -----Original Message----- > From: Georg Lefkidis lefkidis : physik.uni-kl.de [mailto:owner-chemistry###ccl.net] > Sent: Fri 1/20/2006 11:29 AM > To: Abrash, Samuel > Cc: > Subject: CCL:G: Unpaired electrons (not high spin) > > > > Sent to CCL by: "Georg Lefkidis" [lefkidis=-=physik.uni-kl.de] > Hi, > > does anyone know whether it is possible to explicitely ask for unpaired > alpha and beta electrons in Gaussian? I mean except CASSCF. > > Georg Lefkidis > > > -- > No virus found in this outgoing message. > Checked by AVG Free Edition. > Version: 7.1.375 / Virus Database: 267.14.21/235 - Release Date: 19/01/06> > > From owner-chemistry@ccl.net Sat Jan 21 10:12:00 2006 From: "Jonathan Tennyson j.tennyson!=!ucl.ac.uk" To: CCL Subject: CCL: Workshop on explicitly correlated wavefunctions Message-Id: <-30596-060121042809-15938-GLcPSipGKx7OypmaUPsMYQ-x-server.ccl.net> X-Original-From: Jonathan Tennyson Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset=ISO-8859-1 Date: 21 Jan 2006 08:39:25 +0000 Mime-Version: 1.0 Sent to CCL by: Jonathan Tennyson [j.tennyson[a]ucl.ac.uk] +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + + CCP2 workshop on + + explicitly correlated wavefunctions + + + + 2 - 5 April 2006 + + + + Nottingham, UK + + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Aim: The workshop will bring together researchers working with explicitly correlated wavefunctions to describe electron-electron and electron-positron correlation. Topics include theory, methodological developments and applications to bound states and continuum states. The talks will be published in the form of a book that will be sent to all participants. Confirmed speakers: Wim Klopper (Karlsruhe, Germany) Krzysztof Strasburger (Wroclaw, Poland) Massimo Mella (Cardiff, UK) Edward Valeev (Georgia Tech, USA) Seiichino Ten-No (Nagoya, Japan) Jozef Noga (Bratislava, Slovakia) Fred Manby (Bristol, UK) Robert Gdanitz (North Carolina, USA) Y K Ho (Taipei, Taiwan) John Humberston (London, UK) Jonathan Tennyson (London, UK) Edward Armour (Nottingham, UK) Location: Nottingham, UK Accomodation, registration and talks will be in the Florence Boot Hall. It is located near the West Entrance of the University Park Campus. A map of the campus can be downloaded from http://www.nottingham.ac.uk/about/campuses/documents/up-map.pdf Date: 2-5 April 2006 The conference will start with registration from 5 pm on Sunday, 2 April 2006, followed by dinner. It will finish with lunch on Wednesday, 5 April. Conference Fee: (including full boarding and accomodation on the University Campus) 225 Pounds: single bedroom with shared facilities. 270 Pounds: single bedroom with ensuite facilities. Organizers: Edward A. G. Armour, University of Nottingham, Nottingham, UK. Jonathan Tennyson, University College London, London, UK. Jan Franz, University College London, London, UK. Registration: Registration before 1 March 2006. Completed registration forms should be sent by e-mail to Andrea Blackbourn at: andrea.blackbourn _ nottingham.ac.uk or by post to: Andrea Blackbourn School of Mathematical Sciences Nottingham University Nottingham NG7 2RD UK or by fax: +44 (0)115 9514951 ---------------------------------------------------------------------- Registration form NAME ................................................................. ADDRESS............................................................... ...................................................................... ...................................................................... ...................................................................... ...................................................................... Phone................................................................. Fax................................................................... E-mail................................................................ Special dietary requirements.......................................... ...................................................................... I request (please make an X) (__) a single bedroom with shared facilities (costs 225 Pounds) (__) a single bedroom with ensuite facilities (costs 270 Pounds) (The costs include accomodation, full boarding and conference fees.) I will pay (please make an X) (__) by a cheque made out to 'University of Nottingham' and send by post to: Andrea Blackbourn School of Mathematical Sciences Nottingham University Nottingham NG7 2RD UK (__) by credit card (can be done at the conference registration desk in Nottingham, on Sunday, 2nd April 2006). Would like to present a poster? (__) No. (__) Yes. (Please give authors and title.) Athors................................................................ ...................................................................... Title................................................................. ...................................................................... ---------------------------------------------------------------------- From owner-chemistry@ccl.net Sat Jan 21 17:51:00 2006 From: "Steve Williams willsd*appstate.edu" To: CCL Subject: CCL: gamess (not gaussian) compile problem Message-Id: <-30597-060121154833-19633-6mMkEukKmG1GQ3qw8z3OOg]|[server.ccl.net> X-Original-From: Steve Williams Content-transfer-encoding: 7bit Content-type: text/plain; format=flowed; charset=ISO-8859-1 Date: Sat, 21 Jan 2006 15:28:15 -0500 MIME-version: 1.0 Sent to CCL by: Steve Williams [willsd|-|appstate.edu] I have compiled gamess on a single processor opteron machine running suse 10 linux; compile was done with version 6.1 of the pgi compiler suite, following the directions on the pgi website for tuning gamess. I used the blas not acml libraries (had to move them to get link step to work) and ended up with ddikick.x and gamess.00.x executables. I got many replicate errors from using the runall test to test all 37 sample inputs, so tried to just run one of the samples. With the sample input in the main gamess directory I tried the following to do a simple test: ./rungms exam01 And I got the following results: (went to stdout...) hostname: Unknown host hostname: Unknown host ----- GAMESS execution script ----- This job is running on host ip-152010150166 under operating system Linux at Sat Jan 21 15:11:49 EST 2006 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda3 243080064 11528520 231551544 5% / cp exam01.inp /usr/local/apps/gamess/gamess/willsd/exam01.F05 unset echo setenv ERICFMT /usr/local/apps/gamess/gamess/ericfmt.dat setenv EXTBAS /dev/null setenv IRCDATA /usr/local/apps/gamess/gamess/scr/exam01.irc setenv INPUT /usr/local/apps/gamess/gamess/willsd/exam01.F05 setenv PUNCH /usr/local/apps/gamess/gamess/scr/exam01.dat setenv AOINTS /usr/local/apps/gamess/gamess/willsd/exam01.F08 setenv MOINTS /usr/local/apps/gamess/gamess/willsd/exam01.F09 setenv DICTNRY /usr/local/apps/gamess/gamess/willsd/exam01.F10 setenv DRTFILE /usr/local/apps/gamess/gamess/willsd/exam01.F11 setenv CIVECTR /usr/local/apps/gamess/gamess/willsd/exam01.F12 setenv CASINTS /usr/local/apps/gamess/gamess/willsd/exam01.F13 setenv CIINTS /usr/local/apps/gamess/gamess/willsd/exam01.F14 setenv WORK15 /usr/local/apps/gamess/gamess/willsd/exam01.F15 setenv WORK16 /usr/local/apps/gamess/gamess/willsd/exam01.F16 setenv CSFSAVE /usr/local/apps/gamess/gamess/willsd/exam01.F17 setenv FOCKDER /usr/local/apps/gamess/gamess/willsd/exam01.F18 setenv WORK19 /usr/local/apps/gamess/gamess/willsd/exam01.F19 setenv DASORT /usr/local/apps/gamess/gamess/willsd/exam01.F20 setenv DFTINTS /usr/local/apps/gamess/gamess/willsd/exam01.F21 setenv DFTGRID /usr/local/apps/gamess/gamess/willsd/exam01.F22 setenv JKFILE /usr/local/apps/gamess/gamess/willsd/exam01.F23 setenv ORDINT /usr/local/apps/gamess/gamess/willsd/exam01.F24 setenv EFPIND /usr/local/apps/gamess/gamess/willsd/exam01.F25 setenv PCMDATA /usr/local/apps/gamess/gamess/willsd/exam01.F26 setenv PCMINTS /usr/local/apps/gamess/gamess/willsd/exam01.F27 setenv MLTPL /usr/local/apps/gamess/gamess/willsd/exam01.F28 setenv MLTPLT /usr/local/apps/gamess/gamess/willsd/exam01.F29 setenv DAFL30 /usr/local/apps/gamess/gamess/willsd/exam01.F30 setenv SOINTX /usr/local/apps/gamess/gamess/willsd/exam01.F31 setenv SOINTY /usr/local/apps/gamess/gamess/willsd/exam01.F32 setenv SOINTZ /usr/local/apps/gamess/gamess/willsd/exam01.F33 setenv SORESC /usr/local/apps/gamess/gamess/willsd/exam01.F34 setenv SIMEN /usr/local/apps/gamess/gamess/scr/exam01.simen setenv SIMCOR /usr/local/apps/gamess/gamess/scr/exam01.simcor setenv GCILIST /usr/local/apps/gamess/gamess/willsd/exam01.F37 setenv HESSIAN /usr/local/apps/gamess/gamess/willsd/exam01.F38 setenv SOCCDAT /usr/local/apps/gamess/gamess/willsd/exam01.F40 setenv AABB41 /usr/local/apps/gamess/gamess/willsd/exam01.F41 setenv BBAA42 /usr/local/apps/gamess/gamess/willsd/exam01.F42 setenv BBBB43 /usr/local/apps/gamess/gamess/willsd/exam01.F43 setenv MCQD50 /usr/local/apps/gamess/gamess/willsd/exam01.F50 setenv MCQD51 /usr/local/apps/gamess/gamess/willsd/exam01.F51 setenv MCQD52 /usr/local/apps/gamess/gamess/willsd/exam01.F52 setenv MCQD53 /usr/local/apps/gamess/gamess/willsd/exam01.F53 setenv MCQD54 /usr/local/apps/gamess/gamess/willsd/exam01.F54 setenv MCQD55 /usr/local/apps/gamess/gamess/willsd/exam01.F55 setenv MCQD56 /usr/local/apps/gamess/gamess/willsd/exam01.F56 setenv MCQD57 /usr/local/apps/gamess/gamess/willsd/exam01.F57 setenv MCQD58 /usr/local/apps/gamess/gamess/willsd/exam01.F58 setenv MCQD59 /usr/local/apps/gamess/gamess/willsd/exam01.F59 setenv MCQD60 /usr/local/apps/gamess/gamess/willsd/exam01.F60 setenv MCQD61 /usr/local/apps/gamess/gamess/willsd/exam01.F61 setenv MCQD62 /usr/local/apps/gamess/gamess/willsd/exam01.F62 setenv MCQD63 /usr/local/apps/gamess/gamess/willsd/exam01.F63 setenv MCQD64 /usr/local/apps/gamess/gamess/willsd/exam01.F64 setenv NMRINT1 /usr/local/apps/gamess/gamess/willsd/exam01.F61 setenv NMRINT2 /usr/local/apps/gamess/gamess/willsd/exam01.F62 setenv NMRINT3 /usr/local/apps/gamess/gamess/willsd/exam01.F63 setenv NMRINT4 /usr/local/apps/gamess/gamess/willsd/exam01.F64 setenv NMRINT5 /usr/local/apps/gamess/gamess/willsd/exam01.F65 setenv NMRINT6 /usr/local/apps/gamess/gamess/willsd/exam01.F66 setenv DCPHFH2 /usr/local/apps/gamess/gamess/willsd/exam01.F67 setenv DCPHF21 /usr/local/apps/gamess/gamess/willsd/exam01.F68 setenv GVVPT /usr/local/apps/gamess/gamess/willsd/exam01.F69 unset echo /usr/local/apps/gamess/gamess/ddikick.x /usr/local/apps/gamess/gamess/gamess.00.x exam01 -ddi 1 1 ip-152010150166 -scr /usr/local/apps/gamess/gamess/willsd Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/apps/gamess/gamess/gamess.00.x exam01 Error: Gethostbyname(ip-152010150166) returned HOST_NOT_FOUND. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... ddikick.x: No DDI processes to kill. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Sat Jan 21 15:11:50 EST 2006 Files used on the master node ip-152010150166 were: -rw-r--r-- 1 willsd users 1086 2006-01-21 15:11 /usr/local/apps/gamess/gamess/willsd/exam01.F05 0.356u 0.068s 0:01.43 28.6% 0+0k 0+0io 0pf+0w It lloks like most of the script works, since all of the env variables seem to be set, although the two unknown host messages at the top are disturbing. All seems ok until the .... run the following command part. Can anyone tell me what the fatal Gethostbyname error is caused by, and better still, how to fix it? I'm really looking forward to doing some 64 bit computing at my desk for the first time! Thanks, Steve Williams From owner-chemistry@ccl.net Sat Jan 21 19:43:00 2006 From: "Reinaldo Pis Diez pis_diez[-]yahoo.com.ar" To: CCL Subject: CCL: Unpaired electrons (not high spin) Message-Id: <-30598-060121193904-14835-TJjCMeq95SrxTDE3rSAUpg[]server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 21 Jan 2006 19:50:32 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [pis_diez- -yahoo.com.ar] Hi Georg, Did you try the "guess" keyword with option "alter"? I think you can play with that to get (say) four unpaired electrons forming a singlet electronic state. Regards, Reinaldo ___________________________________________________________ 1GB gratis, Antivirus y Antispam Correo Yahoo!, el mejor correo web del mundo http://correo.yahoo.com.ar