From owner-chemistry@ccl.net Thu Jan 11 03:42:01 2007 From: "Daniil Bratashov dn2010%a%gmail.com" To: CCL Subject: CCL: Anyone has code of random number generator for 64-bit machine? Message-Id: <-33348-070111020404-8253-gooNh6Y/y61u4w2TbrRNoQ:+:server.ccl.net> X-Original-From: Daniil Bratashov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Thu, 11 Jan 2007 08:19:29 +0300 Mime-Version: 1.0 Sent to CCL by: Daniil Bratashov [dn2010===gmail.com] On Wed, 10 Jan 2007 18:54:40 -0500 "Lei Huang huanglei*_*mail.utexas.edu" wrote: > > Sent to CCL by: "Lei Huang" [huanglei{=}mail.utexas.edu] > Hi, All > > Is there anyone who has source code of random number generator for > 64-bit machine? My old code only works under 32-bit machine. The > random number generator should be fast and even. Thanks in advance. > Have a nice day. Look at Gnu scientific library: http://www.gnu.org/software/gsl/ WBR, Daniil Bratashov From owner-chemistry@ccl.net Thu Jan 11 05:03:01 2007 From: "Andrew Horsfield a.horsfield__ucl.ac.uk" To: CCL Subject: CCL: Photoexcited states from time dependent DFT Message-Id: <-33349-070110104825-27430-22zHL3MSjrNfJkxsgQsWzw-.-server.ccl.net> X-Original-From: Andrew Horsfield Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 10 Jan 2007 15:12:17 +0000 MIME-Version: 1.0 Sent to CCL by: Andrew Horsfield [a.horsfield:ucl.ac.uk] Hi, I am studying a strand of photoexcited polymer using a simple electronic structure model, but would like to improve on this by using DFT. I believe that TDDFT is the correct theory for obtaining excited states. However, there is one question that troubles me. The ground state is a spin singlet. Thus photoexcitation takes us to excited states that are also spin singlets. Now, in general more than one slater determinant is needed to describe an excited spin singlet state, while Kohn-Sham DFT works with just one determinant. So how does TDDFT describe these states? I would welcome a reference to a good TDDFT review article or book. Cheers, Andrew -- . *--------------------------------------------------* Andrew Horsfield a.horsfield a ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom Phone:+44-(0)20-7679-7701 FAX:+44-(0)20-7679-8360 *--------------------------------------------------* From owner-chemistry@ccl.net Thu Jan 11 05:51:00 2007 From: "Michel Petitjean ptitjean===itodys.jussieu.fr" To: CCL Subject: CCL: Anyone has code of random number generator for 64-bit machine? Message-Id: <-33350-070111054735-32342-96WeYYwiG8S+wmNZyZnczw^server.ccl.net> X-Original-From: Michel Petitjean Date: Thu, 11 Jan 2007 10:24:39 +0100 (MET) Sent to CCL by: Michel Petitjean [ptitjean],[itodys.jussieu.fr] To: Subject: CCL: Re: Anyone has code of random number generator for 64-bit machine? Sent to CCL by: "Lei Huang" [huanglei{=}mail.utexas.edu] > Hi, All > > Is there anyone who has source code of random number generator for 64-bit machine? My old code only works under 32-bit machine. The random number generator should be fast and even. Thanks in advance. > Have a nice day. > > Best regards, > lei Hi Lei, Most time the calls to the random generator are included in intensive calculations routines, so that having a fast random generator is not useful. However, having good statistical properties is much more important, particularly if you need numerous calls. Below is a f77 source. I have also several assembly versions (were checked to return the same result than the f77 over more than 1,000,000,000 calls). Michel Petitjean, Email: petitjean##itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean##ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html C---+----1----+----2----+----3----+----4----+----5----+----6----+----7-C C======================================================================C C C C ********************************************************* C C RETOURNE UN REEL ALEATOIRE SUIVANT LA LOI UNIFORME U(A,B) C C ********************************************************* C C C C C C ARGUMENTS D'ENTREE : C C ------------------ C C C C UA : BORNE INFERIEURE C C UB : BORNE SUPERIEURE C C C C L'OBSERVATION RETOURNEE VERIFIE : UA < LOIUAB < UB C C C C======================================================================C C C C ALGORITHME : C C C C (1) S := ( A * S + B ) MOD 2**M C C (2) S NORMALISE EN FLOTTANT ENTRE 0 ET 1 C C ( DIVISION REELLE DE S PAR 2**M ) C C (3) PASSAGE DE [0;1] A ]UA;UB[ C C C C VALEURS ADOPTEES DANS LA ROUTINE G05CAF DU LOGICIEL NAG: C C C C A = 13**13 ; B = 0 ; M = 59 C C INITIALISATION : S = 123456789*(1+2**32) ; PERIODE : 2**57 C C C C======================================================================C C C C TRANSPORTABILITE ( SOURCE ET RESULTATS ) : C C C C A , B , ET S , SONT REPRESENTES EN BASE 2 : 1 BIT PAR ELEMENT C C DE TYPE INTEGER , AVEC AU MAXIMUM N BITS , ORDONNES DU PLUS C C SIGNIFICATIF AU MOINS SIGNIFICATIF . CONSEQUENCE SUR LA C C REPRESENTATION DES GRANDS ENTIERS ET SUR LEUR CONVERSION C C EN DOUBLE PRECISION : ELLES NE SONT PAS DEPENDANT MACHINE . C C PAR CONTRE , LA PRECISION DES OBSERVATIONS DEPEND DE LA C C REPRESENTATION INTERNE DE L'ARITHMETIQUE DOUBLE PRECISION . C C C C ATTENTION : LES REJETS DES OBSERVATIONS DUS AUX BORNES PEUVENT C C DIFFERER SUIVANT LA PRECISION DE L'ARITHMETIQUE C C C C NOTE : ON NE PEUT DONC PAS AVOIR : M > N C C C C======================================================================C C C C AUTRES PROGRAMMATIONS DE LOIUAB : C C C C AFIN DE DIMINUER LE COUT CPU , D'AUTRES VERSIONS DE LOIUAB C C PEUVENT EXISTER ( EN ASSEMBLEUR NOTAMMENT ) ; ELLES ONT EN C C COMMUN LE NOM DU COMMON ET DU BLOCK DATA , LA DECLARATION DE C C FONCTION ET DE SES ARGUMENTS , ET DOIVENT RETOURNER LES MEMES C C VALEURS SUR TOUTES LES MACHINES ( VOIR CI-AVANT ) ; LE COMMON C C / UABLOI / ETANT STRICTEMENT INTERNE AU MODULE LOIUAB , LES C C VARIABLES S , A , B , M , PEUVENT ETRE DECLAREES DIFFEREMENT , C C ET DES VARIABLES AUXILLIAIRES PEUVENT EXISTER DANS / UABLOI / . C C C C======================================================================C C BLOCK DATA BDLUAB C IMPLICIT INTEGER ( A - Z ) C PARAMETER ( N = 64 ) C COMMON / UABLOI / S (N) , A (N) , B (N) , M C DATA S / 0,0,0,0 , 0,1,1,1 , 0,1,0,1 , 1,0,1,1 , , 1,1,0,0 , 1,1,0,1 , 0,0,0,1 , 0,1,0,1 , , 0,0,0,0 , 0,1,1,1 , 0,1,0,1 , 1,0,1,1 , , 1,1,0,0 , 1,1,0,1 , 0,0,0,1 , 0,1,0,1 / C DATA A / 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , 0,0,0,1 , , 0,0,0,1 , 0,0,1,1 , 0,1,1,1 , 0,1,1,0 , , 1,0,0,1 , 1,0,1,1 , 0,0,1,0 , 0,0,1,1 , , 1,1,0,0 , 0,1,0,1 , 1,1,1,1 , 1,1,0,1 / C DATA B / 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 , 0,0,0,0 / C DATA M / 59 / C END C C======================================================================C C DOUBLE PRECISION FUNCTION LOIUAB ( UA , UB ) C IMPLICIT INTEGER ( A - Z ) C DOUBLE PRECISION UA , UB , , X , DPI , LOIU01 , , ZERO , UN , UNDEMI C C C ... EXTERNAL FORCE LE LINKER A CHERCHER LE BLOCK DATA C DANS LA BIBLIOTHEQUE OBJET C EXTERNAL BDLUAB C C PARAMETER ( N = 64 , N1 = N+1 ) C COMMON / UABLOI / S (N) , A (N) , B (N) , M C INTEGER ASB (N) C C DATA BASE / 2 / C DATA ZERO , UN , UNDEMI / 0.D0 , 1.D0 , .5D0 / C C C C ... ASB = B + A * S ; ON ANTICIPE MODULO 2**M AVANT RECOPIE DANS S C -------------------------------------------------------------- C N1M = N1 - M NN1M = N + N1M C 100 DO I = N1M , N ASB (I) = B (I) END DO C DO J = N , N1M , -1 IF ( S (J) .NE. 0 ) THEN DO I = N , NN1M-J , -1 K = I + J - N CC ASB (K) = ASB (K) + A (I) * S (J) ASB (K) = ASB (K) + A (I) END DO ENDIF END DO C DO I = N , N1M+1 , -1 RETENU = ASB (I) / BASE IF ( RETENU .GT. 0 ) THEN ASB (I) = ASB (I) - BASE * RETENU ASB (I-1) = ASB (I-1) + RETENU ENDIF END DO C RETENU = ASB (N1M) / BASE IF ( RETENU .GT. 0 ) ASB (N1M) = ASB (N1M) - BASE * RETENU C DO I = N1M , N S (I) = ASB (I) END DO C C C C ... DIVISION REELLE : S / 2**M C -------------------------- C LOIU01 = ZERO DPI = UN C DO I = N1M , N DPI = DPI * UNDEMI IF ( S (I) .NE. 0 ) LOIU01 = LOIU01 + DPI END DO C C C C ... OBSERVATION DE LA LOI UNIFORME : BORNES EXCLUES C ----------------------------------------------- C X = UA + LOIU01 * ( UB - UA ) C IF ( X .LE. UA .OR. X .GE. UB ) GOTO 100 C LOIUAB = X C RETURN C END From owner-chemistry@ccl.net Thu Jan 11 09:08:00 2007 From: "ALBERT POATER TEIXIDOR albert.poater]![udg.es" To: CCL Subject: CCL:G: NBO question Message-Id: <-33351-070111083105-1966-Ar+5wkegaBH8qwMO+FLgoA,server.ccl.net> X-Original-From: "ALBERT POATER TEIXIDOR" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 11 Jan 2007 13:24:49 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater*_*udg.es] Dear G03 users, I would like to calculate the electronic transfer from a C-H bond to a metal in a molecule. By NBO analysis which type of calculation is needed? pop=NOBread is enough? thanks in advance, Albert From owner-chemistry@ccl.net Thu Jan 11 10:02:00 2007 From: "Christos Kefalidis kefalidi#%#chem.auth.gr" To: CCL Subject: CCL:G: NBO question Message-Id: <-33352-070111100022-29836-K03XzD2/GkJ5H38QI/cy0g * server.ccl.net> X-Original-From: Christos Kefalidis Content-Type: multipart/alternative; boundary=Apple-Mail-1--905635803 Date: Thu, 11 Jan 2007 17:00:08 +0200 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Christos Kefalidis [kefalidi()chem.auth.gr] --Apple-Mail-1--905635803 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed Hi Albert, The keyword pop=3Dnbo is enough. But if you have the stand-alone =20 program NBO 5.0, you can calculate and check many more things. Except this, you can use the AOMix program to calculate the charge =20 transfer. So if you use the keyword pop=3Dnbo, you have to locate In your final =20= output the line "Second Order Perturbation Theory Analysis of Fock =20 Matrix in NBO Basis" because below this line there is a section from which you can obtain the =20 desired information. Christos Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE On 11 =CE=99=CE=B1=CE=BD 2007, at 2:24 =CE=9C=CE=9C, ALBERT POATER = TEIXIDOR albert.poater]!=20 [udg.es wrote: > > Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater*_*udg.es] > Dear G03 users, > I would like to calculate the electronic transfer from a C-H bond to a > metal in a molecule. By NBO analysis which type of calculation is =20 > needed? > pop=3DNOBread is enough? > thanks in advance, > Albert > > > > -=3D This is automatically added to each message by the mailing =20 > script =3D- > To recover the email address of the author of the message, please =20 > change> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: =20 > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20 > +-+-+ > --Apple-Mail-1--905635803 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8 Hi Albert,
The keyword = pop=3Dnbo is enough. But if you have the stand-alone program NBO 5.0, = you can calculate and check many more things.
Except this, you = can use the AOMix program to calculate the charge = transfer.

So = if you use the keyword pop=3Dnbo, you have to locate In your final = output=C2=A0the line "Second Order Perturbation Theory Analysis of Fock = Matrix in NBO Basis" because
below this line there is a = section from which you can obtain the desired information.


Christos





Christos E. Kefalidis,
PhD Candidate,
Research Group of Prof. Tsipis,
Laboratory of Applied Quantum = Chemistry,
Department of = Chemistry,
Aristotle = University of Thessaloniki,
GREECE


O= n 11 =CE=99=CE=B1=CE=BD 2007, at 2:24 =CE=9C=CE=9C, ALBERT POATER = TEIXIDOR albert.poater]![udg.es wrote:


Sent to = CCL by: "ALBERT POATER TEIXIDOR" [albert.poater*_*udg.es]
Dear G03 users,
I would like = to calculate the electronic transfer from a C-H bond to a
metal in a molecule. By NBO analysis which type of = calculation is needed?
pop=3DNOBread is = enough?
thanks in advance,
Albert



-=3D = This is automatically added to each message by the mailing script = =3D-
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 =

= --Apple-Mail-1--905635803-- From owner-chemistry@ccl.net Thu Jan 11 11:08:00 2007 From: "Masao Fiegl at5gomi() rose.plala.or.jp" To: CCL Subject: CCL:G: A free supercomputer center Message-Id: <-33353-070111100524-31356-EwKUjciZ8L/gQzITxJLHxA~!~server.ccl.net> X-Original-From: Masao Fiegl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-2022-JP Date: Thu, 11 Jan 2007 16:06:48 +0200 MIME-Version: 1.0 Sent to CCL by: Masao Fiegl [at5gomi() rose.plala.or.jp] Dear CCL members, I am looking for a supercomputer center at North America and Europe where anyone can use Gaussian 03 free of charge. I am very grateful for any suggestions. Thanks for your help. Masao From owner-chemistry@ccl.net Thu Jan 11 11:42:00 2007 From: "Anselm.Horn() chemie.uni-erlangen.de" To: CCL Subject: CCL: Anyone has code of random number generator for 64-bit machine? Message-Id: <-33354-070111080439-32296-cksIwU5ALUoBLLJ3P4gZXw*server.ccl.net> X-Original-From: Anselm.Horn]=[chemie.uni-erlangen.de Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 11 Jan 2007 13:08:58 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Anselm.Horn---chemie.uni-erlangen.de Hi Lei, maybe you also want to look at http://www.netlib.org/random/ . Regards, Anselm From owner-chemistry@ccl.net Thu Jan 11 15:31:01 2007 From: "Shobe, David David.Shobe ~ sud-chemie.com" To: CCL Subject: CCL:G: A free supercomputer center Message-Id: <-33355-070111151628-17083-/QBFfeogjOYFFqGZE6w1cA!^!server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 11 Jan 2007 20:41:08 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe[-]sud-chemie.com] If it existed, and people like us knew about it, the job queue would be so long that your job (or mine) would never run. :-) However, some supercomputer centers do (or at least did--this is based on memory of 10 years ago!) issue grants of computer time which you apply for just like you would apply for a monetary grant. Regards, --David Shobe Süd-Chemie, Inc. Attention to detial is essentail. -----Original Message----- > From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net] Sent: Thursday, January 11, 2007 9:07 AM To: Shobe, David Subject: CCL:G: A free supercomputer center Sent to CCL by: Masao Fiegl [at5gomi() rose.plala.or.jp] Dear CCL members, I am looking for a supercomputer center at North America and Europe where anyone can use Gaussian 03 free of charge. I am very grateful for any suggestions. Thanks for your help. Masaohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Jan 11 16:06:00 2007 From: "Jeff Hammond jeff.science===gmail.com" To: CCL Subject: CCL:G: A free supercomputer center Message-Id: <-33356-070111151444-16963-GNMRUcyRUaIRAk0WnAy9kw() server.ccl.net> X-Original-From: "Jeff Hammond" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 11 Jan 2007 13:13:03 -0600 MIME-Version: 1.0 Sent to CCL by: "Jeff Hammond" [jeff.science**gmail.com] I don't know of anywhere in the world which just lets random people log on and run Gaussian, due to licensing and security reasons, but if you are willing to apply for computer time, this thread from September should address your questions. Jeff > From owner-chemistry!^!ccl.net Tue Sep 12 11:03:00 2006 These US facilities grant time to external users, but you'll have to look up the details posted on the pages listed below. NSF Supercomputing Facilities PSC http://www.psc.edu/resources.html SDSC http://www.sdsc.edu/user_services/allocations/ NCSA http://www.ncsa.uiuc.edu/UserInfo/Allocations/ OSC http://www.osc.edu/hpc/support/account.shtml CTC http://www.tc.cornell.edu/Services/Allocations/ Department of Energy Facilities NERSC http://www.nersc.gov/nusers/ PNNL http://mscf.emsl.pnl.gov/accounts/ Jeff > From owner-chemistry!^!ccl.net Tue Sep 12 11:38:00 2006 Here in Barcelona we have the CESCA and BSC. BSC is free if they accept your project. But you'll have to check the restrictions on their web page... http://www.cesca.es/ http://www.bsc.es/ Cheers, Ramon On 1/11/07, Masao Fiegl at5gomi() rose.plala.or.jp wrote: > > Sent to CCL by: Masao Fiegl [at5gomi() rose.plala.or.jp] > Dear CCL members, > > I am looking for a supercomputer center at North America and Europe where anyone can use Gaussian 03 free of charge. I am very grateful for any suggestions. > > Thanks for your help. > Masao >