From chpajt@bath.ac.uk Mon May 13 03:52:38 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.1/950822.1) id DAA20376; Mon, 13 May 1996 03:35:48 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Sun, 12 May 1996 08:01:17 +0100 Date: Sun, 12 May 1996 08:01:11 +0100 (BST) From: A J Turner To: CHEMISTRY@www.ccl.net cc: I H Williams Subject: M: ESP failure Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have a system where a carbon is buried betweeen an O and a Cl. This leads the ESP module in mopac to give all the negative charge to the Carbon!!! R-O-C-H2 | Cl Clearly the Conolly surface is wrong and/or there are insufficiant points being used in the fit. However, the manual is far from explicit about how to improve this. I don't want to randomly change the parameters till I get the result that I expect!!! Any suggestions Thanks in advance Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From heelisp@delta.newi.ac.uk Mon May 13 10:52:40 1996 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.7.1/950822.1) id KAA25946; Mon, 13 May 1996 10:51:01 -0400 (EDT) From: Date: Mon, 13 May 1996 15:47:32 +0100 Message-Id: <96051315473261@delta.newi.ac.uk> To: chemistry@www.ccl.net Subject: intermolecular complexes X-VMS-To: SMTP%"chemistry@www.ccl.net" Dear Ccl people, Has anyone tried to model intermolecular complex formation. I am interested in nitrogen heterocyclics, which appear to form a spectroscopically distinct complex when both oxidised and reduced form are present in equal amounts. Is a valid approach to ask a semi-empirical programm to optimise a file containing both molecules in close proximity? and how close to start from? Any answers will be summarised for the group. Paul Heelis Heelisp@newi.ac.uk From huang@nissan.wavefun.com Mon May 13 12:52:42 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.1/950822.1) id MAA27993; Mon, 13 May 1996 12:02:52 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA19166; Mon, 13 May 96 09:03:16 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma019164; Mon May 13 09:03:06 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:chemistry@www.ccl.net id AA23064; Mon, 13 May 96 09:02:08 -0700 From: "Wayne Huang" Message-Id: <9605130901.ZM23062@nissan.wavefun.com> Date: Mon, 13 May 1996 09:01:59 -0700 In-Reply-To: Konstantin Momot "CCL:Spartan job failure" (May 10, 10:45am) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Konstantin Momot Subject: Re: CCL:Spartan job failure Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On May 10, 10:45am, Konstantin Momot wrote: > I am trying to run a single point energy calculation on a > metalloporphyrin complex using PM3(tm). The molecule contains 137 atoms, > see attached output file. The job crashes for no apparent reason after > some time that may range from 1hr to several hrs of CPU time ... Regarding your question on Spartan job failure, by browsing your output file, this seems to be a SCF convergence problem on your imported structure. Without further exploring your calculation, there are a few ways of handing SCF converence on SE methods: (1) Use keyword NOPSEUDO, this switches off pseudodiagonalization which works quite well in many cases; (2) Use keyword DAMP=0.75, GRADUAL and DIIS=5 which are available on convergent button; (3) Since your system is radical cation, you could also try to converge the alternative state first (different Multiplicity/charge) and use it as guess to restart your final calculation; (4) Inspect your structure and alter the initial geometry slightly. This might also help to converge. Hope these help. Convergence problem is not uncommon on large structure like this and it does need bit of tailoring to make it work. I might look into your structure more carefully and give you further comments. Have a good one! --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From jerry@dft.chem.cuhk.hk Mon May 13 21:52:46 1996 Received: from iris.chem.cuhk.hk for jerry@dft.chem.cuhk.hk by www.ccl.net (8.7.1/950822.1) id VAA02954; Mon, 13 May 1996 21:20:11 -0400 (EDT) Received: from dft.chem.cuhk.hk by iris.chem.cuhk.hk via SMTP (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA07362; Tue, 14 May 96 09:19:29 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id JAA20549; Tue, 14 May 1996 09:19:28 +0800 Date: Tue, 14 May 1996 09:19:28 +0800 (HKT) From: Jerry C C Chan To: chemistry@www.ccl.net Subject: Summary: DFT-GIAO of Gaussian94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Some days ago I posted the following message: > Can anybody tell me how the DFT method combine with GIAO in > Gaussian 94? Is it equivalent to that from Schreckenbach and Ziegler [J. > Phys. Chem. 1995, 99, 606.], or Rauhut, Puyear, Wolinski and Pulay [J. > Phys. Chem. 1996, 100, 6310.] or else? Any response is greatly > appreciated and I will summarize the finding. I would like to express my gratitude to Drs. Mori Seiji, Jim Cheeseman and Doug Fox for calling my attention to a recent article: "A comparison of models for calculating nuclear magnetic resonance shielding tensors", J.R. Cheeseman, G.W. Trucks, T.A. Keith and M.J. Frisch, J. Chem. Phys, 104(14) 5497 (1996). After reading the paper, I have an impression that the implementation of DFT-GIAO in Gaussian 94 is basically identical to that of Rauhut et al. if a pure DFT XC functional is chosen. On the other hand, the option of hybrid XC functionals in Gaussian 94 seems to be a novel one and I don't know if there's any other package which allow similar option for shielding calculation. Cheers, Jerry C.C. Chan The Chinese University of Hong Kong