From chemistry-request@server.ccl.net Wed Aug 11 04:45:53 1999 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.8.7/8.8.7) with SMTP id EAA16101 for ; Wed, 11 Aug 1999 04:45:45 -0400 From: xmao@iris.sipp.ac.cn Received: from [4708] (202.127.25.5) by iris.sipp.ac.cn (EMWAC SMTPRS 0.81) with SMTP id ; Wed, 11 Aug 1999 16:44:27 +0800 Message-ID: Comments: Authenticated sender is To: chemistry@ccl.net Date: Wed, 11 Aug 1999 16:44:46 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: question about penicillin G acylase Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Hi, everyone: Here is a question that I need your suggestion. Does anyone know some references about the site-directed mutation in Penicillin G acylase, I need the experimental results in my work. Hope to hear from you soon. Thanks in advance. With my best wishes, Mao From chemistry-request@server.ccl.net Wed Aug 11 10:20:03 1999 Received: from mercury.chem.nwu.edu (root@mercury.chem.nwu.edu [129.105.116.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18188 for ; Wed, 11 Aug 1999 10:20:03 -0400 Received: from chem.nwu.edu (kedziora@mordecai.chem.nwu.edu [129.105.14.32]) by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id JAA27164 for ; Wed, 11 Aug 1999 09:19:05 -0500 (CDT) Date: Wed, 11 Aug 1999 09:19:05 -0500 (CDT) From: Gary Kedziora Message-Id: <199908111419.JAA27164@mercury.chem.nwu.edu> To: chemistry@ccl.net Subject: Xeon processors X-Status: N X-Mailer: Applixware 4.41 (1021.211.13) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii; name="Body" Content-Transfer-Encoding: 7bit Has anyone seen a comparison of the performance of a Xeon processor with a straight Pentium II or III at the same (or nearly the same) clock speed? I'm interested in performance comparisons using the usual chemistry applications, good cache-optimized code-- not implying there is no good cache-optimized chemistry code--or any other benchmark. ____ Gary Kedziora // Department of Chemistry // Northwestern University email: kedziora@chem.nwu.edu//ph: (847)467-4857//fax: (847)491-7713 From chemistry-request@server.ccl.net Wed Aug 11 14:18:04 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA19375 for ; Wed, 11 Aug 1999 14:18:04 -0400 Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id NAA04588; Wed, 11 Aug 1999 13:32:31 -0500 Date: Wed, 11 Aug 1999 13:32:24 +36000 From: Richard Wood To: computational chemistry list Subject: I need a program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all- Does anyone know of a program that can take an x by x matrix and make a surface plot of the data? I am seeking the kind of plot that you see when you look at a potential energy surface, for example. I've tried Matlab, but it doesn't produce a surface of the kind I'm looking for, at least not with REAL data. Hopefully said program is either free or inexpnsive. Thanks, Richard From chemistry-request@server.ccl.net Wed Aug 11 17:00:44 1999 Received: from SEMOVM.SEMO.EDU (semovm.semo.edu [150.201.1.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id RAA20248 for ; Wed, 11 Aug 1999 17:00:43 -0400 Received: from tony [150.201.19.145] by SEMOVM.SEMO.EDU (IBM VM SMTP V2R4a) via TCP with SMTP ; Wed, 11 Aug 1999 15:53:13 CDT Message-Id: <3.0.5.32.19990811155439.007b7dc0@semovm.semo.edu> X-Sender: ajduben@semovm.semo.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Wed, 11 Aug 1999 15:54:39 -0500 To: chemistry@ccl.net From: "Anthony J. Duben" Subject: Re: CCL:I need a program In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 01:32 PM 8/11/99 +36000, you wrote: >Hi all- > Does anyone know of a program that can take an x by x matrix and make >a surface plot of the data? I am seeking the kind of plot that you see >when you look at a potential energy surface, for example. I've tried >Matlab, but it doesn't produce a surface of the kind I'm looking for, at >least not with REAL data. Hopefully said program is either free or >inexpnsive. > >Thanks, >Richard > >-= 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 > > > Axum (sold by Mathsoft) is a nice product. (about $200 or so, I guess) Anthony J. Duben (ajduben@semovm.semo.edu) Anthony J. Duben Professor and Chairman Computer Science Dept., MS 5950 Southeast Missouri State University 1 University Plaza Cape Girardeau MO 63701-4799 phone: 573-651-2194 fax: 573-651-2791 e-mail: ajduben@semovm.semo.edu c867buc@semovm.semo.edu "Education is not the filling of a pail but the lighting of a fire." -- William Butler Yeats From chemistry-request@server.ccl.net Wed Aug 11 19:55:26 1999 Received: from mailhost.det.ameritech.net (mpdr0.detroit.mi.ameritech.net [206.141.239.206]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA20912 for ; Wed, 11 Aug 1999 19:55:25 -0400 Received: from piilibrary.ameritech.net ([199.179.189.63]) by mailhost.det.ameritech.net (InterMail v4.01.01.00 201-229-111) with SMTP id <19990811234928.CUWI11111.mailhost.det.ameritech.net@piilibrary.ameritech.net> for ; Wed, 11 Aug 1999 19:49:28 -0400 Message-ID: <001101bee454$24415600$3fbdb3c7@ameritech.net> Reply-To: "Jim Kress" From: "Jim Kress" To: "computational chemistry list" References: Subject: Re: CCL:I need a program Date: Wed, 11 Aug 1999 19:49:24 -0400 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Try: PG Plot http://astro.caltech.edu/~tjp/pgplot/ or PS Plot http://www.nova.edu/ocean/psplot.html Both are free, run on a large number of platforms, and provide excellent output. Jim Check out my web site http://www.kressworks.com/ It'll blow your mind (politically), stimulate your senses (artistically) and provide scientific insights that boggle the mind! ----- Original Message ----- From: Richard Wood To: computational chemistry list Sent: Wednesday, August 11, 1999 9:32 AM Subject: CCL:I need a program > Hi all- > Does anyone know of a program that can take an x by x matrix and make > a surface plot of the data? I am seeking the kind of plot that you see > when you look at a potential energy surface, for example. I've tried > Matlab, but it doesn't produce a surface of the kind I'm looking for, at > least not with REAL data. Hopefully said program is either free or > inexpnsive. > > Thanks, > Richard > > -= 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 Wed Aug 11 20:14:33 1999 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA21000 for ; Wed, 11 Aug 1999 20:14:33 -0400 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id RAA17177 for ; Wed, 11 Aug 1999 17:10:29 -0700 (PDT) Message-Id: <4.2.0.58.19990811170749.0162d490@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Wed, 11 Aug 1999 17:12:51 -0700 To: CCL From: Laurence Lavelle Subject: Transition Metals and Convergence Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Thanks for the various suggestions which included restarting the previous 64 cycle job. However the restart gives an error when the initial MO guess is in progress (Severe Error, Message #2070). Suggestions, output is below. Thanks ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 09-Aug-1999 ********************************************* % Mem=450MB % Chk=C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d ---------------------------------------------------------------------- #P UB3LYP/6-31+G(d,p) SCF=(Restart,Tight,Save) MaxDisk= 2000MB Pop=(Re gular,NOAB) TrackIO Guess=Read Geom=Check ---------------------------------------------------------------------- 1/1=2048,29=2,38=1/1; 2/1=2048/2; 3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3; 4/1=2048,5=8,7=2/1; 5/1=2048,5=2,32=2,36=1,42=-5/2; 6/1=2048,28=1,31=2/1; 99/1=2048,5=1,9=1/99; Leave Link 1 at Mon Aug 09 16:08:05 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe) -------------------------- lavelle UB3LYP/6-31+G(d,p) -------------------------- Z-Matrix taken from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d.chk Charge = 0 Multiplicity = 3 Ni,0,0.003754,-0.008575,-0.000259 N,0,0.782043,1.655502,1.152847 N,0,-0.77449,-1.672684,-1.153366 N,0,1.014847,0.644592,-1.665771 N,0,1.644165,-1.295746,0.551895 C,0,1.431839,-2.45517,1.187134 C,0,2.918365,-0.995773,0.27507 C,0,2.462402,-3.319885,1.516373 C,0,3.747147,-2.9823,1.224686 C,0,3.988312,-1.794876,0.571838 C,0,1.181,0.840225,-2.788803 S,0,1.414566,1.144379,-4.367905 N,0,-1.007324,-0.661774,1.665253 C,0,-1.173492,-0.857391,2.7883 S,0,-1.407028,-1.16156,4.367386 C,0,-1.935669,-2.257889,-0.846664 C,0,-0.108032,-2.145828,-2.212631 C,0,-0.608673,-3.181213,-2.964462 C,0,1.943207,2.240707,0.846161 C,0,-2.472946,-3.297577,-1.57608 C,0,-1.800873,-3.784683,-2.648895 N,0,-1.647659,1.271744,-0.535172 C,0,0.1046,2.143219,2.198502 C,0,2.469772,3.294769,1.562622 C,0,1.790482,3.800415,2.621704 C,0,0.598679,3.193451,2.933868 C,0,-1.446365,2.434586,-1.167831 C,0,-2.919815,0.953323,-0.269897 C,0,-2.486298,3.284607,-1.505737 C,0,-3.770554,2.933533,-1.228256 C,0,-3.994797,1.741074,-0.578583 H,0,0.515976,-2.759567,1.448837 H,0,2.99559,-0.190857,-0.313232 H,0,2.226166,-4.185074,1.958633 H,0,4.64537,-3.400757,1.359039 H,0,4.962357,-1.568878,0.560669 H,0,-2.383453,-1.865906,-0.04303 H,0,0.770081,-1.715088,-2.420807 H,0,-0.029343,-3.426575,-3.74173 H,0,2.391357,1.848206,0.043015 H,0,-3.356918,-3.69989,-1.338028 H,0,-2.238739,-4.449539,-3.254074 H,0,-0.76532,1.700989,2.416824 H,0,3.346069,3.708054,1.315048 H,0,2.223145,4.471268,3.223953 H,0,0.003326,3.459518,3.691971 H,0,-0.534225,2.744461,-1.436081 H,0,-2.990677,0.147156,0.31752 H,0,-2.260666,4.145996,-1.960831 H,0,-4.675247,3.329742,-1.384827 H,0,-4.966095,1.503494,-0.568024 Recover connectivity data from disk. Leave Link 101 at Mon Aug 09 16:08:06 1999, MaxMem= 58982400 cpu: 0.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe) Stoichiometry C22H20N6NiS2(3) Framework group C1[X(C22H20N6NiS2)] Deg. of freedom 147 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.002474 0.002601 0.003765 2 7 0 2.002107 -0.362093 0.760735 3 7 0 -1.997170 0.367344 -0.753181 4 7 0 -0.805224 -0.543171 1.812804 5 7 0 0.043916 2.077430 0.591982 6 6 0 -0.118340 3.056087 -0.307339 7 6 0 0.219330 2.461651 1.861551 8 6 0 -0.137593 4.394443 0.048500 9 6 0 0.048432 4.751114 1.347652 10 6 0 0.217136 3.761189 2.288892 11 6 0 -1.580026 -1.017398 2.521232 12 16 0 -2.653448 -1.705769 3.528474 13 7 0 0.810156 0.548405 -1.805275 14 6 0 1.584976 1.022618 -2.513716 15 16 0 2.658383 1.711011 -3.520932 16 6 0 -2.284821 0.268508 -2.054087 17 6 0 -2.996839 0.691064 0.075034 18 6 0 -4.271985 0.895922 -0.393953 19 6 0 2.289768 -0.263259 2.061622 20 6 0 -3.550869 0.464552 -2.564338 21 6 0 -4.568227 0.796646 -1.730922 22 7 0 -0.030757 -2.066809 -0.603648 23 6 0 2.996721 -0.707840 -0.064730 24 6 0 3.551234 -0.480784 2.574476 25 6 0 4.566322 -0.835787 1.748439 26 6 0 4.265458 -0.933534 0.411961 27 6 0 0.133449 -3.053177 0.286911 28 6 0 -0.225366 -2.440575 -1.873518 29 6 0 0.135816 -4.389136 -0.078308 30 6 0 -0.069115 -4.740887 -1.375935 31 6 0 -0.240059 -3.738994 -2.304001 32 1 0 -0.242394 2.869216 -1.281835 33 1 0 0.199229 1.687756 2.494508 34 1 0 -0.298862 5.069434 -0.671453 35 1 0 0.092498 5.612103 1.854326 36 1 0 0.512430 4.132680 3.169096 37 1 0 -1.497510 0.030708 -2.622930 38 1 0 -2.766500 0.783476 1.043724 39 1 0 -4.932683 1.108421 0.325973 40 1 0 1.502636 -0.024688 2.630345 41 1 0 -3.742304 0.359057 -3.540122 42 1 0 -5.508065 0.817313 -2.071919 43 1 0 2.769806 -0.783366 -1.035708 44 1 0 3.739563 -0.391268 3.552491 45 1 0 5.506126 -0.864895 2.088829 46 1 0 4.919037 -1.177495 -0.304471 47 1 0 0.254514 -2.874897 1.263404 48 1 0 -0.205502 -1.662539 -2.501412 49 1 0 0.282594 -5.072048 0.637303 50 1 0 -0.144722 -5.597362 -1.886523 51 1 0 -0.541733 -4.100609 -3.186159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1255334 0.1219786 0.1080436 Isotopes: Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-1 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 1,H- 1,H-1 Leave Link 202 at Mon Aug 09 16:08:08 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 727 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 727 basis functions 1265 primitive gaussians 128 alpha electrons 126 beta electrons nuclear repulsion energy 4060.0939157732 Hartrees. Leave Link 301 at Mon Aug 09 16:08:09 1999, MaxMem= 58982400 cpu: 0.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe) One-electron integrals computed using PRISM. NBasis= 727 RedAO= T NBF= 727 NBsUse= 721 1.00D-04 NBFU= 721 Leave Link 302 at Mon Aug 09 16:09:05 1999, MaxMem= 58982400 cpu: 56.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 09 16:09:12 1999, MaxMem= 58982400 cpu: 7.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe) Initial guess natural orbitals from previous density. Operation on file out of range. FileIO: IOper= 2 IFilNo(1)= -2551 Len= 528529 IPos= 0 Q= 67702080 dumping /fiocom/, unit = 1 NFiles = 46 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 4694528 FType=2 FMxFil=10000 Number 0 501 502 503 507 508 514 515 Base 4169728 143360 149504 580608 199168 692736 Base 4169728 143360 149504 580608 199168 692736 2021376 962560 End 4694528 144360 171554 580865 369170 692751 End 4694528 144360 171554 580865 369170 692751 2286004 2021072 End1 4694528 144384 172032 581120 369664 693248 End1 4694528 144384 172032 581120 369664 693248 2286080 2021376 Wr Pntr 3642368 143360 149504 580608 199168 692736 2021376 962560 Rd Pntr 3642368 143360 149504 580608 199168 692736 2021376 962560 Number 516 517 518 520 521 522 523 551 Base 697856 3604480 2810368 696320 3641856 3643904 Base 697856 3604480 2810368 696320 3641856 3643904 3642368 683520 End 962484 3641557 3604252 696325 3641891 3645346 End 962484 3641557 3604252 696325 3641891 3645346 3643810 683545 End1 962560 3641856 3604480 696832 3642368 3645440 End1 962560 3641856 3604480 696832 3642368 3645440 3643904 684032 Wr Pntr 697856 3604480 2810368 696320 3641856 3645346 3642368 683520 Rd Pntr 697856 3604480 2810368 696320 3641856 3643904 3642368 683545 Number 552 559 562 565 570 577 579 580 Base 682496 688640 581120 692224 369664 691200 Base 682496 688640 581120 692224 369664 691200 683008 687616 End 682517 688641 682494 692336 579664 691225 End 682517 688641 682494 692336 579664 691225 683034 688345 End1 683008 689152 682496 692736 580096 691712 End1 683008 689152 682496 692736 580096 691712 683520 688640 Wr Pntr 682496 688640 581120 692224 369664 691200 683008 687616 Rd Pntr 682496 688640 682494 692224 369664 691225 683008 687616 Number 581 582 583 584 598 603 605 619 Base 691712 689664 689152 693248 172032 696832 Base 691712 689664 689152 693248 172032 696832 697344 693760 End 692108 690755 689178 693554 172034 696833 End 692108 690755 689178 693554 172034 696833 697345 696075 End1 692224 691200 689664 693760 172544 697344 End1 692224 691200 689664 693760 172544 697344 697856 696320 Wr Pntr 691712 689664 689152 693248 172032 696832 697344 693760 Rd Pntr 691712 689664 689152 693248 172032 696832 697344 693760 Number 670 674 685 989 991 992 993 994 Base 684032 580096 2286080 144384 147456 146944 Base 684032 580096 2286080 144384 147456 146944 142848 20480 End 687183 580306 2810247 146884 149097 146949 End 687183 580306 2810247 146884 149097 146949 142948 20510 End1 687616 580608 2810368 146944 149504 147456 End1 687616 580608 2810368 146944 149504 147456 143360 20992 Wr Pntr 684032 580096 2286080 144384 147456 146944 142848 20480 Rd Pntr 687183 580096 2810247 144384 149097 146949 142948 20510 Number 995 996 997 998 999 2551 Base 142336 21504 22016 20992 172544 3645440 End 142346 21554 142020 21042 198796 4169607 End1 142848 22016 142336 21504 199168 4169728 Wr Pntr 142336 21504 22016 20992 172544 4169607 Rd Pntr 142346 21554 142020 21042 172545 3645440 dumping /fiocom/, unit = 2 NFiles = 32 SizExt = 0 WInBlk = 512 defal = F LstWrd = 4189184 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 501 Base 378820 614975 1574792 1794635 2080793 20545 Base 378820 614975 1574792 1794635 2080793 20545 4188230 591925 End 591925 617584 1792268 2080326 2786465 21733 End 591925 617584 1792268 2080326 2786465 21733 4189184 592925 End1 591925 617584 1792268 2080326 2786465 21733 End1 591925 617584 1792268 2080326 2786465 21733 4189184 592925 Wr Pntr 378820 614975 1574792 1794635 2080793 20545 4188230 591925 Rd Pntr 378820 614975 1574792 1794635 2080793 20545 4188230 591925 Number 502 503 507 508 520 521 522 524 Base 592925 2080536 617584 20480 1221870 1221921 Base 592925 2080536 617584 20480 1221870 1221921 377378 24542 End 614975 2080793 787586 20495 1221875 1221956 End 614975 2080793 787586 20495 1221875 1221956 378820 377378 End1 614975 2080793 787586 20495 1221875 1221956 End1 614975 2080793 787586 20495 1221875 1221956 378820 377378 Wr Pntr 592925 2080536 617584 20480 1221870 1221921 377378 24542 Rd Pntr 592925 2080536 617584 20480 1221870 1221921 378820 377378 Number 526 551 552 562 570 584 603 605 Base 1221956 1221896 1221875 1120496 787586 997586 Base 1221956 1221896 1221875 1120496 787586 997586 2786465 1794583 End 1574792 1221921 1221896 1221870 997586 997892 End 1574792 1221921 1221896 1221870 997586 997892 3139896 1794635 End1 1574792 1221921 1221896 1221870 997586 997892 End1 1574792 1221921 1221896 1221870 997586 997892 3139896 1794635 Wr Pntr 1221956 1221896 1221875 1120496 787586 997586 2786465 1794583 Rd Pntr 1221956 1221896 1221875 1120496 787586 997586 2786465 1794583 Number 619 634 670 674 989 993 997 998 Base 1792268 3139896 21733 2080326 997892 1000392 Base 1792268 3139896 21733 2080326 997892 1000392 1000492 20495 End 1794583 4188230 24542 2080536 1000392 1000492 End 1794583 4188230 24542 2080536 1000392 1000492 1120496 20545 End1 1794583 4188230 24542 2080536 1000392 1000492 End1 1794583 4188230 24542 2080536 1000392 1000492 1120496 20545 Wr Pntr 1792268 3139896 21733 2080326 997892 1000392 1000492 20495 Rd Pntr 1792268 3139896 24542 2080326 997892 1000392 1120496 20545 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Error termination in NtrErr: NtrErr Called from FileIO. Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" From chemistry-request@server.ccl.net Wed Aug 11 21:12:46 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA21338 for ; Wed, 11 Aug 1999 21:12:46 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id VAA05652 for chemistry@ccl.net; Wed, 11 Aug 1999 21:08:43 -0400 (EDT) Date: Wed, 11 Aug 1999 21:08:43 -0400 (EDT) From: "E. Lewars" Message-Id: <199908120108.VAA05652@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: RADICAL ANIONS, STABILITY 1999 August 11 RADICAL ANIONS, ELECTRON AFFINITY Calculations on the radical cations of molecules are fairly common, often in connection with comparison with experimental ionization energies. In contrast, little seems to have been published on the experimental or computational study of simple (alkanes, cycloalkanes, etc) radical anions. QUESTION: do simple radical anions, in contrast to radical cations, dissociate spontaneously (e.g. CH3-CH3.- --> CH3. + CH3- )? Has this been well documented experimentally and/or computationally? Thanks E. Lewars ===================== From chemistry-request@server.ccl.net Wed Aug 11 21:47:43 1999 Received: from hestia.its.deakin.edu.au (hestia.its.deakin.edu.au [128.184.136.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA21499 for ; Wed, 11 Aug 1999 21:46:38 -0400 Received: from [128.184.88.60] (ara10.bcs.deakin.edu.au [128.184.88.60]) by hestia.its.deakin.edu.au (8.9.3/8.9.3) with ESMTP id LAA29352; Thu, 12 Aug 1999 11:40:34 +1000 (EST) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: lim@128.184.136.2 Message-Id: In-Reply-To: <199908090716.JAA11865@rs5.thch.uni-bonn.de> References: from "Kieran F Lim" at Jul 29, 99 10:22:26 am Date: Thu, 12 Aug 1999 11:42:15 +1000 To: Bernd Engels From: "Kieran F Lim (Lim Pak Kwan)" Subject: CCL:symmetry breaking -- Sorry, I was WRONG Cc: computational chemistry list Dear Bernd >> >I looking for examples of the symmetry breaking effect. >> >As described in a paper of Davidson and Borden (JPC, 87 (1983) 3063) >> >it is the effect that the electronic wavefunctions has a lower >> >symmetry than the nuclear framework. An example is the >> >> a simpler case might be the n=2 wavefunction for an electron >> in 3 linear boxes separated by barriers >> >> V= infinity >> 0 0 < x < 1 >> constant 1 < x < 1.5 >> 0 1.5 < x < 2.5 >> constant 2.5 < x < 3 >> 0 3 < x < 3.5 >> infinity >> >> which is a simple undergrad or grad-level pen-and-paper exercise Sorry, I was WRONG! this is not a case of symmetry breaking. This problem was set for an undergrad (sophomore) class assignment using a spreadsheet to solve the Schrodinger Eqn for an electron in a box, but with barriers, using the shooting method to treat the boundary-condition constraint as an initial value problem, with an Euler method to integrate the differential eqn. the numerical solution is every sensitive to the trial energy and it *looked* as if the wavefunction was symmetry breaking, but further refinements of the energy showed a symmetric wavefunction. Kieran ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences (Lim Pak Kwan) Deakin University ph: + [61] (3) 5227-2146 Geelong VIC 3217 fax: + [61] (3) 5227-1040 AUSTRALIA mailto:lim@deakin.edu.au http://www.deakin.edu.au/~lim