From chemistry-request@server.ccl.net Wed Jun 21 05:22:42 2000 Received: from mbox.unict.it (root@mbox.unict.it [151.97.1.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA04401 for ; Wed, 21 Jun 2000 05:22:42 -0400 Received: from dipchi.unict.it ([151.97.236.218]) by mbox.unict.it (8.9.1/8.9.1) with ESMTP id KAA30535 for ; Wed, 21 Jun 2000 10:21:45 +0200 Message-ID: <39508BE5.B11F4B9F@dipchi.unict.it> Date: Wed, 21 Jun 2000 11:33:26 +0200 From: "Andrea G. Alparone" X-Mailer: Mozilla 4.51 [it] (WinNT; I) X-Accept-Language: it MIME-Version: 1.0 To: ccl Subject: atomic hyperpolarizabilities Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCL users ! Does anybody know the existence of experimental and/or reliable theoretical second-order hyperpolarizabilities (gamma) of open shell neutral atoms ? I only know an old numerical SCF work on He through Ne atoms (Voegel et al. , J. Chem. Phys., 1979, 70, 1107) and a recent paper of Zhou and Dykstra (J. Phys., Chem. A, 2000, 104, 2204). Thanks to everyone Andrea From chemistry-request@server.ccl.net Wed Jun 21 07:18:20 2000 Received: from hermes.csd.unb.ca (hermes.csd.unb.ca [131.202.3.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA05713 for ; Wed, 21 Jun 2000 07:18:19 -0400 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by hermes.csd.unb.ca (8.9.3/8.9.3) with ESMTP id IAA22473; Wed, 21 Jun 2000 08:18:09 -0300 (ADT) Received: from bongo (bongo.chem.unb.ca [131.202.162.240]) by mailserv.unb.ca (8.8.8+Sun/8.8.8) with SMTP id IAA29306; Wed, 21 Jun 2000 08:18:08 -0300 (ADT) Message-Id: <3.0.6.32.20000621082002.00880560@newpop.unb.ca> X-Sender: ajit@newpop.unb.ca X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Wed, 21 Jun 2000 08:20:02 -0300 To: "Andrea G. Alparone" From: "Ajit J. Thakkar" Subject: Re: CCL:atomic hyperpolarizabilities Cc: chemistry@ccl.net In-Reply-To: <39508BE5.B11F4B9F@dipchi.unict.it> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Andrea G. Alparone wrote: >Does anybody know the existence of experimental and/or reliable >theoretical second-order hyperpolarizabilities (gamma) of >open shell neutral atoms ? See A.K. Das and A.J. Thakkar, J. Phys. B 31, 2215 (1998) for CCSD(T) values [boron through fluorine]. -- Dr. Ajit J. Thakkar Department of Chemistry Tel: 1-506-453-4629 University of New Brunswick Fax: 1-506-453-4981 Fredericton, NB E3B 6E2 E-mail: ajit@unb.ca Canada http://www.unb.ca/chem/ajit/ From chemistry-request@server.ccl.net Wed Jun 21 04:43:05 2000 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA04258 for ; Wed, 21 Jun 2000 04:43:04 -0400 Received: from drfmc.ceng.cea.fr (drfmc.ceng.cea.fr [132.168.10.1]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id KAA12205 for ; Wed, 21 Jun 2000 10:42:54 +0200 (MET DST) Received: from drfmc.ceng.cea.fr (localhost [127.0.0.1]) by drfmc.ceng.cea.fr (8.9.3/8.8.8) with ESMTP id KAA09917 for ; Wed, 21 Jun 2000 10:42:52 +0200 Message-ID: X-Mailer: XFMail 1.4.4 on Solaris X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Date: Wed, 21 Jun 2000 10:42:52 +0200 (MET DST) From: Valentina Vetere To: chemistry@ccl.net Subject: a second question:BSSE/pseudo Content-Transfer-Encoding: 8bit Hello, first I'd like to add one point to my summary on BSSE/pseudopotential As Doug Fox wrote there is a problem with the Rev.A7 of G98:` There was a bug with Rev. A.7 where you actually need to supply two blank lines after the Massage input, fixed with Rev. A.9 if you have it.' So also massage keyword in now rigth working for my system.. second, I'd like to ask your opinion on this point: To perform a BSSE calculation on systems containing heavy elements decribed by core potentials and valence basis sets happend that when the heavy atom is considered a ghost only valence basis set appears (I mean core potential have to be eliminate from the input because it is describing electron on the atom that we are now considering a ghost)..Is that procedure `theoretically' right? What I'm calculating if there is no more core operator acting on valence basis set..? Could not arrive that the error coming from this approximation is bigger than the correction I'm trying to calculate? Thanks valentina ------------------------------------------------------------ Vetere Valentina e-mail:vetere@drfmc.ceng.cea.fr DRFMC/SCIB/RI2M Tel(office):04-76-88-35-78 CEA_Grenoble ------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Jun 21 07:14:23 2000 Received: from mum.mans.eun.eg (mum.mans.eun.eg [193.227.50.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA05674 for ; Wed, 21 Jun 2000 07:14:19 -0400 Received: by mum.mans.eun.eg with Internet Mail Service (5.5.2650.21) id ; Wed, 21 Jun 2000 14:15:51 +0300 Message-ID: <4EF2E03A9B67D2119E2E0000F80534994273F0@mum.mans.eun.eg> From: Tarek Mamoun El-Gogary To: "'chemistry@ccl.net'" Date: Wed, 21 Jun 2000 14:15:50 +0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain Hi, Can anyone tell me the web site of computational chemistry related Conferences and I specially interested in the ACS meeting which will be held in Washington on August 2000. Any reply will be appreciated! Tarek From chemistry-request@server.ccl.net Wed Jun 21 07:39:03 2000 Received: from hotmail.com (f274.law9.hotmail.com [64.4.8.149]) by server.ccl.net (8.8.7/8.8.7) with SMTP id HAA05810 for ; Wed, 21 Jun 2000 07:39:02 -0400 Received: (qmail 58351 invoked by uid 0); 21 Jun 2000 11:36:51 -0000 Message-ID: <20000621113651.58350.qmail@hotmail.com> Received: from 193.251.53.234 by www.hotmail.com with HTTP; Wed, 21 Jun 2000 04:36:51 PDT X-Originating-IP: [193.251.53.234] From: "Alexandre Hocquet" To: chemistry@ccl.net Subject: AIM consistency Date: Wed, 21 Jun 2000 11:36:51 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Dear CClers, is anybody aware of a publication adressing the question of basis set/level of theory dependence of AIM topological calculations ? i am especially interested in description of weak bonding. Thanks in advance, ------------------------------------------------------------ Alexandre HOCQUET Laboratoire de Physicochimie Biomoléculaire et Cellulaire ESA CNRS 7033 hocquet@lpbc.jussieu.fr Fax: 0144277560 (do not dial first 0 from abroad) LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------ ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com From chemistry-request@server.ccl.net Wed Jun 21 08:16:44 2000 Received: from hotmail.com (f9.law9.hotmail.com [64.4.9.9]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA05963 for ; Wed, 21 Jun 2000 08:16:44 -0400 Received: (qmail 88776 invoked by uid 0); 21 Jun 2000 12:14:32 -0000 Message-ID: <20000621121432.88775.qmail@hotmail.com> Received: from 193.251.53.234 by www.hotmail.com with HTTP; Wed, 21 Jun 2000 05:14:32 PDT X-Originating-IP: [193.251.53.234] From: "Alexandre Hocquet" To: chemistry@ccl.net Subject: fukui functions revisited Date: Wed, 21 Jun 2000 12:14:32 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Dear CCLers, Following the Fukui function discussion initiated by H. K. Yeoh, it may be useful to recall the work of Robert Parr, defining the Fukui function as the second cross derivative of energy with respect to the number of electrons and the external potential. Defined this way, the Fukui function is a local response function and it may be computed in different ways, as shown by the recent works of : Ayers and Parr, J. Am. Chem. Soc., 2000, 122, 2010 Michalak et al., J. Phys. Chem. A., 1999, 103, 762 Korchowied and Uchimaru, J. Phys. Chem. A., 1998, 102, 10167 If "the frontier orbital concept was criticised on not having a real theoretical basis", it must be pointed out that this definition of a fukui fiunction goes "beyond" the frontier orbital approximation. Does the Fukui function really deserve a criticism adressed to frontier orbital ? ------------------------------------------------------------ Alexandre HOCQUET Laboratoire de Physicochimie Biomoléculaire et Cellulaire ESA CNRS 7033 hocquet@lpbc.jussieu.fr Fax: 0144277560 (do not dial first 0 from abroad) LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------ ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com From chemistry-request@server.ccl.net Wed Jun 21 08:29:15 2000 Received: from dalton.quimica.unlp.edu.ar ([163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA06002 for ; Wed, 21 Jun 2000 08:29:12 -0400 Received: from bilbo (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.10.2/8.10.2) with SMTP id e5LDUWV11143 for ; Wed, 21 Jun 2000 09:30:32 -0400 Message-Id: <3.0.1.32.20000621092112.006b716c@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Wed, 21 Jun 2000 09:21:12 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: Summary --> Compiling g98 under SGI 6.5 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi CCLers, Yesterday (!) I sent the appended mail to the list and have several answers. I'd wish to thank Georgios Tsantes, Cui Guanglei, Laurence Cuffe, Douglas J. Fox (from Gaussian), and specially Omar Stradella (from SGI) for their help. Briefly, all of them agree in that the SGI Fortran Compiler v7.2.1 must be updated with the patch 3265 to properly compile G98 under SGI 6.5. Regards, Reinaldo *************************** the appended mail ******************************* I was trying to compile Gaussian 98, Rev A7, to run on an Origin 2000 under Irix 6.5.5m (according uname -R) and MIPSpro Fortran and C compilers version 7.2.1. The compilation log file has several Error messages like this one >file [m-z]*.F not found. >ar: Error: [m-z]*.o cannot open >a - [m-z]*.o and ends with the following lines >f77 -nocpp -w -i8 -r8 -mips4 -64 -align64 -r10000 -mp -G 0 -O3 ->LNO:blocking=OFF:prefetch=1 -r8const ->OPT:roundoff=3:IEEE_arithmetic=3:IEEE_comparisons=1:liberal_ivdep=T>RUE:Ol imit=0:reorg_common=OFF -o unfchk unfchk.o util.so -mp ->lblas_mp -lfastm >endif The *.exe are generated but when I run a test job, it ends at link 301 stating that IBasis=xxx is unrecognized in AtmBas of course I'm using the most trivial basis sets, 3-21g* or 6-31g*, and main-group elements, thus that error is nonsense. *************************** end of mail ********************************* From chemistry-request@server.ccl.net Wed Jun 21 10:37:12 2000 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA06900 for ; Wed, 21 Jun 2000 10:37:11 -0400 Received: from mail.chem.tamu.edu ([165.91.176.197]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Wed, 21 Jun 2000 09:46:13 -0500 Sender: fan@mail.chem.tamu.edu (Huajun Fan) Message-ID: <3950D24A.74B89481@mail.chem.tamu.edu> Date: Wed, 21 Jun 2000 09:33:46 -0500 From: Huajun Fan X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: en MIME-Version: 1.0 CC: chemistry@ccl.net Subject: Koopmans' 1934 paper in English References: <20000621113651.58350.qmail@hotmail.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CClers, Is anybody on this list aware of the English version of Koopmans' Theorem written by Koopmans V.T. in 1933? The original is in German. I am not sure if it was translated into English offically. However, if someone happen to have the English version or know where was translated and published, could I have the reference? Thanks in advance, Sincerely, Hua-Jun Fan From chemistry-request@server.ccl.net Wed Jun 21 14:45:35 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA08579 for ; Wed, 21 Jun 2000 14:45:34 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id OAA30225; Wed, 21 Jun 2000 14:51:20 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 21 Jun 2000 14:42:56 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FWI00I4IPLHWR@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Wed, 21 Jun 2000 14:48:53 -0400 (EDT) Received: by LVLXCH01 with Internet Mail Service (5.5.2650.21) id ; Wed, 21 Jun 2000 14:43:41 -0400 Content-return: allowed Date: Wed, 21 Jun 2000 14:43:40 -0400 From: "Shobe, Dave" Subject: color prediction To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6383AF@LVLXCH01> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" What calculations are necessary to predict the color of an organic pigment or a transition metal complex? This has several subquestions, including: 1. What level of theory is needed to get accurate electronic excitation energies? I suppose this differs for organic and inorganic chromophores. 2. Is the electronic excitation energy pretty much equal to lambda-max, after the usual unit conversions? Or do factors like vibrational coupling come into play in a big way? 3. To predict color you would need the entire absorption-vs.-wavelength plot, not just the lambda-max. How does one get that? 4. Once one has such a plot, how does one convert into a perceived color? How does this interact with lighting conditions? --David Shobe P.S. If any of you has usenet access (I don't), the last question might be more appropriate for sci.engr.color than here. So feel free to forward it there. From chemistry-request@server.ccl.net Wed Jun 21 16:00:19 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA08936 for ; Wed, 21 Jun 2000 16:00:18 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JQVCJZYVXE005IXO@trentu.ca> for chemistry@ccl.net; Wed, 21 Jun 2000 16:00:15 EDT Date: Wed, 21 Jun 2000 16:04:34 -0400 From: elewars Subject: WORDS LOCAL AND NONLOCAL IN DFT To: chemistry@ccl.net Message-id: <39511FD2.2F682830@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Wednesday, 2000 June 21 Hello, Does any one know why DFT functionals without gradient corrections are called _local_, while gradient-corrected functionals are called _nonlocal_? I am not asking about the theory behind these, but why these terms are used. I know that nonlocal has a certain meaning in quantum physics; does it have some special meaning in connection with mathematical functions or functionals? The term nonlocal applied to gradient-corrected functional has been said to be mathematically wrong (A. St-Amant, Reviews in Computational chemistry, vol. 7, chapter 5, 1996; p. 223). Thanks E. Lewars ===== From chemistry-request@server.ccl.net Wed Jun 21 20:13:05 2000 Received: from ce.fis.unam.mx (ce.fis.unam.mx [132.248.33.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA10205 for ; Wed, 21 Jun 2000 20:13:03 -0400 Received: (from ramon@localhost) by ce.fis.unam.mx (8.9.3/8.9.3) id TAA20643 for chemistry@ccl.net; Wed, 21 Jun 2000 19:11:46 -0700 (PDT) From: Ramon Garduno Message-Id: <200006220211.TAA20643@ce.fis.unam.mx> Subject: FANTOM in Linux?... To: chemistry@ccl.net (CCL POST MSG) Date: Wed, 21 Jun 2000 19:11:46 PDT X-Mailer: Elm [revision: 212.2] Dear CCLers, I am wondering if any of you have information regarding FANTOM being run in a Linux environment. I have check the site www.scsb.utmb.edu/fantom but nothing is said about Linux performance. Looking forward to hearing from you if you happend to know of anybody that has ported FANTOM to Linux. Much obliged, Ramon -- "There are so many ways.... There is so little time...." "Hay tantos caminos..... Pero, hay tan poco tiempo....." ___________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics CENTRO DE CIENCIAS FISICAS | EMAIL: ramon@ce.fis.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | Apdo. Postal 48-3 | VOICE: +52(5)6227749 ; +52(7)3291749 62251 Cuernavaca, Morelos | MEXICO | FAX: +52(5)6227775 & +52(7)3291775 ___________________________________EOF ____________________________________