From chemistry-request@server.ccl.net Sat May 4 15:31:35 2002 Received: from anchor-post-34.mail.demon.net ([194.217.242.92]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g44JVYI14314; Sat, 4 May 2002 15:31:34 -0400 Received: from u-k-electronics.demon.co.uk ([158.152.166.218] helo=administrator.u-k-electronics.demon.co.uk) by anchor-post-34.mail.demon.net with esmtp (Exim 3.35 #1) id 1745Fi-000OgL-0Y; Sat, 04 May 2002 20:31:30 +0100 Received: from beersmtp1.prontomail.com (adsl-64-217-12-1.dsl.okcyok.swbell.net [64.217.12.1]) by administrator.u-k-electronics.demon.co.uk with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2448.0) id JRTW6G9J; Sat, 4 May 2002 20:28:22 +0100 Message-ID: <0000622d318a$0000518e$00002075@mxc1.about.com> To: , , , Cc: , , , , From: "mariluz" Subject: ALL NATURAL Viagra Alternative! Date: Sun, 05 May 2002 15:37:51 -1600 MIME-Version: 1.0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

The following advertisement is being sponsored by AVIRTUALSHOPPER.COM The Internets Leading source for permission based opt-in marketing
To Opt-Out from our mailing list CLICK HERE

...

From chemistry-request@server.ccl.net Sun May 5 04:19:12 2002 Received: from hotmail.com ([64.4.9.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g458JBb13829 for ; Sun, 5 May 2002 04:19:11 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sun, 5 May 2002 01:19:06 -0700 Received: from 134.184.24.98 by lw9fd.law9.hotmail.msn.com with HTTP; Sun, 05 May 2002 08:19:06 GMT X-Originating-IP: [134.184.24.98] From: "George Hall" To: chemistry@ccl.net Subject: sumary fortran Date: Sun, 05 May 2002 08:19:06 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 05 May 2002 08:19:06.0358 (UTC) FILETIME=[86091960:01C1F40D] Hi CCL, first of all I would like to the people who wrote me very interesting answers to my question. If yours is a Windows environment, and if you don't mind an older commercial version (Fortran 77), I've been satisfied with the Watcom product available at http://www.openwatcom.org/. Quoting George Hall : > Dear all: > > I am loking for a free fortran compliler to PC. Someone know where I can > > find it. I will sumarize if there are any response. > > George Hall. ------------------------------------------------------------------- Chuck McFarland Cleveland Hts., Ohio cwm001@apk.net & Rock Hill, South Carolina Hi George, This is pretty vague since my laptop is in dock with all my old mail. I'm using the family machine. Under linux on a PC, g77 (now part of gcc) works OK in some cases. It compiles GAMESS fine, Gaussian do not support it, but I gather some people have succeeded and been told off by Gaussian. It gives rubbish with mopac, at least under Redhat7.2. The old fortran-to-C converter, f2c, followed by gcc also works fine and is better for mopac - otherwise much like g77. The intel compiler is free for f77. I think there are linux and Windows versions. There is a free f77 from the Salford compiler company. Salford C is not free but cheap. I have not used these a lot as I prefer unix. g77 also works under cygwin which is a unix shell sitting on top of Windows, not as linux separate with dual-boot or even a machine that runs only linux. If you want details and do not get them from others, let me know. I'm retired now but working at home and I am getting a new fast linux box in the next couple of weeks. I look forward to your summary. It may be very useful to me. Regards, Brian Duke. On Sunday 14 April 2002 08:33, George Hall wrote: > I am loking for a free fortran compliler to PC. Someone know where I can > find it. I will sumarize if there are any response. The Intel Fortran compiler: http://www.intel.com/software/products/compilers/f50/linux/ -- ------------------------------------------------------------------- Rajarshi Guha | email: rajarshi@presidency.com 417 Davey Laboratory | web : http://jijo.cjb.net Department of Chemistry | ICQ : 123242928 Pennsylvania State University | AIM : LoverOfPanda ------------------------------------------------------------------- GPG Fingerprint: DCCB 4D1A 5A8B 2F5A B5F6 1F9E CDC4 5574 9017 AF2A Public Key : http://pgp.mit.edu/ ------------------------------------------------------------------- All great ideas are controversial, or have been at one time. Gnu's G77 works well on my PC. Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. http://www.arguslab.com ================================= George, If you are familiar with UNIX environment, check "Cygwin". Cygwin is a UNIX environment, developed by Red Hat, for Windows, so g77 (GNU Fortran compiler) is available under your PC. Check: http://sources.redhat.com/cygwin/ Masa Watanabe For research purposes you can get free and unsupported the intel compiler for fortran 95 (www.intel.com), there are manuals on line and math optimized libraries. I downloaded it for Linux but I think there is also a Windows version. ________________________________________________________ Manuel Melle-Franco, Ph.D. Dip. di Chimica "G. Ciamician" Universita Di Bologna via Selmi 2, I-40126 Bologna, Italy --------------------------------------------------------- Fax : +39-051-2099456 Phone : +39-051-2099498 --------------------------------------------------------- _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com/intl.asp. From chemistry-request@server.ccl.net Sat May 4 15:31:27 2002 Received: from hotmail.com ([64.4.37.171]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g44JVQI14296 for ; Sat, 4 May 2002 15:31:26 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 4 May 2002 12:31:22 -0700 Received: from 171.64.127.133 by pv2fd.pav2.hotmail.msn.com with HTTP; Sat, 04 May 2002 19:31:21 GMT X-Originating-IP: [171.64.127.133] From: "Bin Shan" To: chemistry@ccl.net Subject: Where can I get a guide to the use of IOP of Gaussian98? Date: Sat, 04 May 2002 19:31:21 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 04 May 2002 19:31:22.0124 (UTC) FILETIME=[459CCCC0:01C1F3A2] As I just learned, adding IOP(5/13=1) which allows the SCF to print out the MO's even in the event that convergence was not reached. there are also some other IOP functionality I know,like Fock Matrix : iop(5/33=3) Overlap Matrix : iop(3/33=1) But how are these lines interpreted and where how do I know what kind of combination generates what kind of functionality.Is there any guide or tutorial on this?I would be very interested. _________________________________________________________________ Chat with friends online, try MSN Messenger: http://messenger.msn.com From chemistry-request@server.ccl.net Sun May 5 04:23:08 2002 Received: from hotmail.com ([64.4.9.185]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g458N8b19608 for ; Sun, 5 May 2002 04:23:08 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sun, 5 May 2002 01:23:03 -0700 Received: from 134.184.24.98 by lw9fd.law9.hotmail.msn.com with HTTP; Sun, 05 May 2002 08:23:03 GMT X-Originating-IP: [134.184.24.98] From: "George Hall" To: chemistry@ccl.net Subject: Hessian Date: Sun, 05 May 2002 08:23:03 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 05 May 2002 08:23:03.0446 (UTC) FILETIME=[1359DB60:01C1F40E] Dear CCL: I am looking for a program to calculate the Hessian. Alternatively if someone can point me some literature and input. Thanks. George Hall. _________________________________________________________________ Join the world’s largest e-mail service with MSN Hotmail. http://www.hotmail.com From chemistry-request@server.ccl.net Sat May 4 17:55:04 2002 Received: from hotmail.com ([64.4.8.134]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g44Lt4I17848 for ; Sat, 4 May 2002 17:55:04 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 4 May 2002 14:54:59 -0700 Received: from 63.11.146.208 by lw9fd.law9.hotmail.msn.com with HTTP; Sat, 04 May 2002 21:54:59 GMT X-Originating-IP: [63.11.146.208] From: "Fernando De La Vega" To: CHEMISTRY@ccl.net Subject: Gaussian98: SCF convergence failure. Tips? Date: Sat, 04 May 2002 14:54:59 -0700 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 04 May 2002 21:54:59.0812 (UTC) FILETIME=[5627A240:01C1F3B6] Dear all, I have been trying to optimize the geometry of the cations of some organic polycenes analogs containing nitrogens using DFT. While the neutral structures converge with no problems, the cations fail to converge. The first iteration simply stalls in the SCF part that does not achieve convergence. I have tried every combination of keywords I can think of with no success. I have preoptimized the geometries using AM1 with the same results. There are no metal centers or anything exotic here, so why the problems? Looking through the archives I find that part of the problem seem to be the initial guess generated by Gaussian98 which is not very good quality (why they don't improve this before adding new features is something I cannot understand -at the end, what good is a package that can calculate almost anything you can think of but fails in generating the initial structure?-). Anyway, I was wondering if you fellows have any strategies or suggestions. I will as usual summarize. Thanks. Typical command line I have been using: #P ROB3LYP/6-31G(d,p) Opt SCF=(MAXCYCLE=300,NoVarAcc,Tight) POP=FULL Density=Current GFInput Integral(Grid=Ultrafine) IOP(6/7=3) 6D 10F ... and variations thereof. I am using G98 revision 7 and also 11. _________________________________________________________________ Chat with friends online, try MSN Messenger: http://messenger.msn.com From chemistry-request@server.ccl.net Sat May 4 15:24:24 2002 Received: from hotmail.com ([64.4.37.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g44JOOI14169 for ; Sat, 4 May 2002 15:24:24 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 4 May 2002 12:24:19 -0700 Received: from 171.64.127.133 by pv2fd.pav2.hotmail.msn.com with HTTP; Sat, 04 May 2002 19:24:19 GMT X-Originating-IP: [171.64.127.133] From: "Bin Shan" To: chemistry@ccl.net Subject: A summary of the convergence difficulty Date: Sat, 04 May 2002 19:24:19 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 04 May 2002 19:24:19.0762 (UTC) FILETIME=[49DD7920:01C1F3A1] Thanks to all the kind help here.Now my calculation converges.adding Vshift and increase the SCF cycle works.The following is a summary of the comments I get from all the friends here.Again,thanks! Aug 26 I am calculating a system consists of 3 gold atoms and 1 sulfer atom.(originally,there should be more carbon and hydrgon to follow,but since I can not even get convergence on this simple system,I didn't go further.)I am using a LANL2DZ basis set for 3 gold atoms and 6-31G(d) for sulfer atoms.(I have tried adding SCF(MaxCyc=200),still doesn't work)However,the job terminates with the following error:(I am using Gaussian98RevA.11.2)Anyone has any idea what is wrong?help me out,please! ....... of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.200 hartree. Defaulting to unpruned grid for atomic number 79. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -804.520113362 A.U. after 65 cycles Convg = 0.8395D-06 -V/T = 2.5258 S**2 = 0.7554 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Convergence failure -- run terminated. Error termination via Lnk1e in /afs/ir.stanford.edu/class/chemeng444a/programs/gaussian/sun4x_58/g98/l502.exe. Job cpu time: 0 days 0 hours 27 minutes 37.1 seconds. Here is my input file. #gfinput iop(6/7=3) # b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read Title Card Required 0 2 Au Au 1 2.884000 Au 1 2.884331 2 60.003801 S 3 2.108711 1 46.856789 2 57.247633 1 B 2 B 3 B * F Au 0 LANL2DZ **** 4 0 6-31g(d) **** Au 0 LANL2DZ Responses: ---------------------------------------------------------- Uwe Richter well, you might get your calculation converged within the next hundred cycles. Sometimes it just takes a lot of iterations. Other programs might converge faster. You could also run a ROHF calculation first and use the resulting MOs as starting vectors via guess=read, but there is no waranty that this works (but it's worth trying). Uwe ---------------------------------------------------------- wangd In my opinion, first, please check if the structure is reasonable; second, you may add the keyword of scfcon=5(which decrease the scf convergence) to the path. It should work. Good luck! Best wishes, Wang Dongqi ----------------------------------------------------------- Laurence Cuffe ># b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read Try this as #b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read SCF=(maxcycle=400,vshift,sleazy) > Let this run for a few optimization cycles and then remove the keyword sleazy. What this does is it allows the job to work longer on getting a workable SCF and also reduces the criteria for an acceptable SCF hence it more likely to proceed. I'd also put in more of the structure-- if the structure is too chemically unrealistic then this can also contribute to SCF problems. ------------------------------------------------------------ The Matt Mr. Shan, when I have gotten odd convergence calls like this, the first thing I try is SCF=QC. This uses a quadratic converger for SCF that is usually more reliable. But, it is more expensive, so the job will take a bit longer. Try that and see, it usually works for me. Also, remember, if you have diffuse functions + DFT, it's always a good idea to use SCF=Tight as well. For a little more look at "Convergence and Stability" at http://www.gaussian.com/00000432.htm Hope this helps, Matt Thompson Hope this helps Laurence Cuffe -------------------------------------------------------------- Ohyun Kwon 1) use looser convergence for scf at first step then read guess from checkpoint file. Use scf(conver=4,maxcyc=512) first or combine with vshift=400 as scf(conver=4,vshift=400,maxcyc=512) Then you would get scf convergence, then use this guess for your new scf calculation. 2) To make sure everyhing is clear, use p at # section. Finally, use as follows. # b3lyp/gen Pseudo=Read # scf(conver=4,vshift=400,maxcyc=512) . . . . --link1-- # # b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read # guess=read scf(vshift=400,maxcyc=512) . . -------------------------------------------------------------- John Bushnell For difficult convergence cases, it is nice to see the SCF convergence cycle-by-cycle. You can see this by putting a "p" following the "#" in your route section: # b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read becomes: #p b3lyp/gen opt(modredundant,maxcycle=200) Pseudo=Read I ALWAYS do it this way. Now you can see if the energy is going down each cycle, or just oscillating. It looks as though your job below is almost converged, but it is hard to say without seeing the cycle-to-cycle output. I would suggest doing a single point calculation first, with the default (loose) convergence criteria, then look at the orbital populations (I would suggest pop=nbo for this). It is possible that you need to rearrange the orbitals if Gaussian has used a bad guess. Use guess=(read,alter) for this. The easiest thing you can try is to use scf=qc (for quadratic convergence) which, though it can take longer, is more likely to finally converge. You can also crank up the maxcycles some more. Also, once you have the first, converged SCF wavefunction, things usually settle down. This is another good reason to do a single point first. Backup the checkpoint file, and now you can try moving orbital populations around without having to duplicate the long, slow first SCF. Just starting an optimization without looking at a single point first is not a good idea. Especially if you are sharing the cpu's. :-) Hope that helps - John ------------------------------------------------------------ gaussian.com!csd@gaussian.com (Cust. Service Doug) Dr. Shan, SCF convergence for systems with metals is much more challenging than for organics. This is made worse for unsaturated systems where there are often low lying virtual orbitals which would support a number of different SCF solutions within a narrow energy range. There are on going development efforts to improve this but in the mean time there are some comments I can make. First, whenever you encounter SCF convergence failures you need to look at the progress of the SCF by using #P in place of # which will print out the status at each iteration. It is useful to know if the SCF is converging slowly, oscillating, taking large jumps etc. Slow convergence can be a sign that a higher order converger like SCF=QC would be helpful. Oscillations can be a sign that a small HOMO/LUMO gap is causing a flip in the occupied orbitals and SCF=VShift=n is useful. Large jumps can indicate that a poor initial guess or a change in the electronic state > from the initial guess has occured and normal convergence will eventually achieved but after a larger number of cycles and a better initial guess would help. Second, whenever possible it is helpful to start with a smaller basis set, i.e. STO-3G, LANL1MB, etc for single points. This is cheaper and so you can often generate a better initial guess which can be used with GUESS=READ and the larger basis set and without the more expensive options. In your case the SCF converges initially quite smoothly and then bounces around without making progress. This makes SCF=QC a likely approach to clean up this problem, at least at the initial point. You might want to look at adding IOP(5/13=1) which allows the SCF to print out the MO's even in the event that convergence was not reached. This should only be used with single points, i.e. remove OPT. As to optimization constraints. To freeze atomic coordinates you should turn on NoSymm. This method of freezing structures causes problems for redundant internals which are being looked into but NoSymm fixes the most serious ones. _________________________________________________________________ MSN Photos is the easiest way to share and print your photos: http://photos.msn.com/support/worldwide.aspx From chemistry-request@server.ccl.net Sun May 5 13:30:09 2002 Received: from hotmail.com ([207.68.163.196]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g45HU9L06094 for ; Sun, 5 May 2002 13:30:09 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sun, 5 May 2002 10:30:03 -0700 Received: from 213.60.128.191 by sea1fd.sea1.hotmail.msn.com with HTTP; Sun, 05 May 2002 17:30:03 GMT X-Originating-IP: [213.60.128.191] From: "Mus Musculus" To: CHEMISTRY@ccl.net Subject: Help on Secondary Orbital Interactions Date: Sun, 05 May 2002 19:30:03 +0200 Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1; format=flowed Message-ID: X-OriginalArrivalTime: 05 May 2002 17:30:03.0487 (UTC) FILETIME=[7D9EAEF0:01C1F45A] Dear CCLrs, Does anyone know where I can find some information on Secondary Orbital Interactions (in Diels-Alder reactions and such)? What they are, how to compute them...? I have read a few papers on that (there is even discussion about whether they exist or not), in one of them they used something similar to the Mulliken charge analysis to account for this interactions, is there another (more accurate) way of computing them? I would greatly thank any piece of information on this subject. Regards, Viviane _________________________________________________________________ Hable con sus amigos en línea, pruebe MSN Messenger: http://messenger.msn.es