From chemistry-request@server.ccl.net Sun Jan 7 17:01:29 2001 Received: from mail.atomicscaledesign.net (atomicscaledesign.net [192.153.40.97]) by server.ccl.net (8.11.0/8.8.7) with ESMTP id f07M1T302387 for ; Sun, 7 Jan 2001 17:01:29 -0500 Received: from localhost (jkl@localhost) by mail.atomicscaledesign.net (8.9.3/8.9.3) with ESMTP id RAA06315; Sun, 7 Jan 2001 17:00:13 -0500 Date: Sun, 7 Jan 2001 17:00:13 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net cc: jkl@ccl.net Subject: Some distrurbances in the operation of CCL Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, We had a disk crush on our CCL mail server on Saturday. The server.ccl.net is now rebuilt in most part, but since we also upgraded Linux on it, there are still some glitches (like smrsh file, the /etc/mail permission and the sendmail.cf). But we are getting there. Try to send messages to CCL at chemistry@ccl.net but also put me (jkl@ccl.net) on the Cc: line so I can verify that your message got here and resend it if there are still some problems. Unfortunately, you need to assume that all messages sent after Sat 2pm of of US Easter time until now (5pm Easter time) were lost. I am sorry, but "bad thing" happens, and I need some sleep... Jan Labanowski jkl@ccl.net From chemistry-request@server.ccl.net Sun Jan 7 19:31:39 2001 Received: from resstor.ndsu.nodak.edu (resstor.ndsu.NoDak.edu [134.129.111.204]) by server.ccl.net (8.11.0/8.8.7) with ESMTP id f080VdG00855 for ; Sun, 7 Jan 2001 19:31:39 -0500 Received: from hotmail.com (sud8b.pharm.ndsu.NoDak.edu [134.129.118.52]) by resstor.ndsu.nodak.edu (8.9.3/8.9.3) with ESMTP id SAA30037 for ; Sun, 7 Jan 2001 18:30:19 -0600 Message-ID: <3A5909AA.7801039C@hotmail.com> Date: Sun, 07 Jan 2001 18:28:26 -0600 From: xin_hu Organization: NDSU To: chemistry@ccl.net Subject: How to obtain GRID software Hi: Would someone please tell me where to get the software GRID ? Is it free? I appreciate your help. xin -- ************************************************* Xin Hu Department of Pharmaceutical Science College of Pharmacy North Dakota State University Fargo, ND 58105 Tel: 701-231-8298 (O) 701-231-4360 (H) Fax: 701-231-7781 E-mail: Xin_Hu@ndsu.nodak.edu xxh0541@hotmail.com ************************************************* From chemistry-request@server.ccl.net Sun Jan 7 22:40:12 2001 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f083eCp01987 for ; Sun, 7 Jan 2001 22:40:12 -0500 Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id WAA10774 for ; Sun, 7 Jan 2001 22:38:51 -0500 (EST) Date: Sun, 7 Jan 2001 22:38:51 -0500 (EST) From: "C.F. Matta" To: CHEMISTRY@ccl.net Subject: SUMMARY: Basis set for iron in G94 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everyone, Last week I posted a question about the basis set for Fe in G94. I received very useful answers from: Pascal Boulet, Fedor Goumans, Huajun Fan, Doug Fox, Laurence Cuffe, Damin Scherli, and John Bushnell. Many thanks to all. Following is the original question and the replies: ***************************************************** ================== ORIGINAL QUESTION: ================== I am about running a calculation on an organo-iron compound at both the restricted Hartree-Fock (RHF) as well as the Density Functional Theory (DFT-B3LYP) levels. Two things: =========== (1) I was wondering if you can help me locate or just send me a good basis set for the Fe atom. I will be using a 6-311+G* for the C and H atoms. Appreciate if the format is for GAUSSIAN94. (2) How to select a basis set for Fe out of the many possibilities that exist? ======================================================================== =============== R E P L I E S : =============== REPLY 1: ======== From: Pascal Boulet For the first point I can suggest you to have a look at the following site: http://www.emsl.pnl.gov:2080/forms/basisform.html For your second question, I don't know (sorry!). All I know is that you can either choose an effective core potential or a complete basis set such as 6-31G**. Hope this help, Pascal ========================================================================= REPLY 2: ======== From: Fedor Goumans You can download lots of different basis sets for any element for a wide variety of different quantum chemical packages from: http://www.emsl.pnl.gov:2080/forms/basisform.html As to the question of which basis set to use, this of course depends on the type of molecules you want to calculate. Usually, ECPs appear to give good results, while saving on computational costs. The Hay-Wadt ECP implemented in Gaussian are often used. Take care that you will only use the small core (lanl2, large orbital bases) and a double zeta basis. It is also possible to augment these ECP's with extra functions. I hope this answers your question. Kind regards, Fedor Goumans ========================================================================= REPLY 3: ======== From: Huajun Fan Here is the one I used most. It is modified version of LanL2DZ, the outmost p was replaced with split-41. The reference is Couty, M.; Hall, M.B. J. Comput. CHem. 1996, 17, 1359 Hope this helps. Huajun ========================================================================= REPLY 4: ======== From: Laurence Cuffe >I am about running a calculation on an organo-iron compound at both the >restricted Hartree-Fock (RHF) as well as the Density Functional Theory >(DFT-B3LYP) levels. HF is quite unlikely to give you reliable results with a first row TM. go with DFT-B3LYP. BP86 is also recomended. >(1) I was wondering if you can help me locate or just send me a good > basis set for the Fe atom. I will be using a 6-311+G* for the C and H > atoms. Appreciate if the format is for GAUSSIAN94. Why not stick with the same basis set for the Iron as well? it was paramatrised for the first row transition metals and is available in G98: The help desk at gausian may be able to supply you with a copy. another good source for basis sets and basis set information is the Extensible Computational Chemistry Environment Basis Set Database, Version, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi- program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information for which the URL is: http://www.emsl.pnl.gov:2080/forms/basisform.html >(2) How to select a basis set for Fe out of the many possibilities that > exist? Either literature refferences or by looking at a few test compounds to see if the results are reasonable. Theres a good section on basis sets in W. Koch's and M. Holthausens book A chemists Guide to density fuctional theory. I hope all this helps Laurence Cuffe ========================================================================= REPLY 5: ======== From: Damin Scherlis Following is a widely used basis set for iron. It is already in the GAUSSIAN format, and the reference is: J Chem Phys 100, 5829 (1994). Fe 0 s 8 300784.84637 .22806273096E-03 45088.970557 .17681788761E-02 10262.516317 .91927083490E-02 2905.2897293 .37355495807E-01 946.11487137 .12151108426 339.87832894 .28818881468 131.94425588 .41126612677 52.111494077 .21518583573 s 4 329.48839267 -.24745216477E-01 101.92332739 -.11683089050 16.240462745 .55293621136 6.8840675801 .53601640182 s 2 10.470693782 -.22912708577 1.7360039648 .71159319984 s 1 .72577288979 1.0000000000 s 1 .11595528203 1.0000000000 s 1 .41968227746E-01 1.0000000000 p 6 1585.3959970 .23793960179E-02 375.38006499 .19253154755E-01 120.31816501 .90021836536E-01 44.788749031 .25798172356 17.829278584 .41492649744 7.2247153786 .24207474784 p 3 28.143219756 -.29041755152E-01 3.8743241412 .55312260343 1.5410752281 .96771136842 p 1 .58285615250 1.0000000000 d 4 61.996675034 .11971972255E-01 17.873732552 .73210135410E-01 6.2744782934 .23103094314 2.3552337175 .39910706494 d 1 .85432239901 .41391589765 d 1 d 1 .27869254413 .21909269782 **** -- Damian Scherlis Department of Physical Chemistry Faculty of Sciences University of Buenos Aires ========================================================================= REPLY 6: ======== From: Doug Fox Reply-To: gaussian.com!help%gaussian.com@gaussian.com You may have already gotten a reply on this from our staff but G94 used the Wachter-Hay basis sets with the Raghavachari-Trucks modifications to extend the 6-311+G(d) basis set to the first row transition metals. You need not do any general basis set input. We looked at a number of factors in choosing this combination and felt that it gave a similar quality, i.e. triple zeta flexibility in the valence, sufficient primitives in the core to avoid collapse, and had been applied over the years with great success using both HF and correlated methods. Douglas J. Fox Director of Technical Support help@gaussian.com ========================================================================= REPLY 7: ======== From: John Bushnell Here is a basis set that we have used for DFT(B3LYP) calculations on Fe+ dihydrogen clusters. Analogous basis sets have been constructed for most of the first row transition metals, and have worked well for M+/H2 clusters. All electron basis sets will generally give better results than ECP's for first row transition metals. Testing out various basis sets depends somewhat on what it is you are trying to calculate, say geometries vs. binding energies. But generally, you just try larger basis sets until things don't change too much, or at least are converged enough for your purposes. General basis set used in Fe+/H2 calculations. The iron basis set is an [8d4p2d] contraction of the (14s9p5d) primitive set proposed by Wachters(*1), supplemented with two diffuse p functions (the Wachters' exponents (*1) multiplied by 1.5) and one diffuse d function(*2). Fe 0 S 6 1.0 257539. .00029 38636.9 .00226 8891.44 .01152 2544.01 .04566 844.777 .14035 312.527 .31420 S 2 1.0 125.593 .40878 53.4987 .21163 S 1 1.0 17.7151 1.0 S 1 1.0 7.37677 1.0 S 1 1.0 2.01847 1.0 S 1 1.0 .779935 1.0 S 1 1.0 .114220 1.0 S 1 1.0 .041889 1.0 P 3 1.0 1678.40 .00249 396.392 .02015 128.588 .09199 P 3 1.0 49.1158 .25991 20.5035 .42887 8.98712 .32691 P 1 1.0 3.68249 1.0 P 2 1.0 1.52175 .56925 .592684 .26863 P 1 1.0 .20237 1.0 P 1 1.0 .06276 1.0 D 4 1.0 41.4526 .03102 11.5403 .168350 3.88543 .436430 1.32380 .579060 D 1 1.0 .416680 1.0 D 1 1.0 .11330 1.0 **** References: ----------- 1. A.J.H. Wachters, J.Chem.Phys. 52, 1033 (1970). 2. P.J. Hay, J.Chem.Phys. 66, 4377 (1977). Hope this helps John Bushnell bushnell@chem.ucsb.edu ========================================================================== =============== END OF REPLIES. =============== ___________________________________________________________________________ Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University Hamilton, Ontario, CANADA L8S 4M1. ___________________________________________________________________________