From chemistry-request@www.ccl.net Fri Nov 27 11:53:07 1998 Received: from hermes.ucd.ie (hermes.ucd.ie [137.43.1.49]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA24131 Fri, 27 Nov 1998 11:53:00 -0500 (EST) Received: from melanie.ucd.ie by hermes.ucd.ie (PMDF V5.1-10 #U3251) with SMTP id <0F330063FAUJZG@hermes.ucd.ie> for CHEMISTRY@www.ccl.net; Fri, 27 Nov 1998 16:51:57 +0000 (GMT) Received: by melanie.ucd.ie (1.37.109.4/0.0) id AA01700; Fri, 27 Nov 1998 16:43:12 +0000 (GMT) Date: Fri, 27 Nov 1998 16:43:12 +0000 (GMT) From: larry@melanie.ucd.ie (Larry Cuffe) Subject: Mo DFT/ECP Summary To: CHEMISTRY@www.ccl.net Message-id: <9811271643.AA01700@melanie.ucd.ie> Mailer: Elm [revision: 70.85] Original question: I'm trying to study complexes of Mo. using DFT. Does it make sense to use an ECP basis set with DFT (b3lyp) and if so has anyone any sugestions for basis set of about 6-311G* quality larry Executive Summary: its ok. Summary: Question 1: It seems o.k. to do so there is some concern about using ECP's and basis sets optimized for HF with DFT. The principal cause for concern seems to be problems with BSSE using this sort of system. Results are likely to be no worse than HF and may well be better. Question 2: Try the stuttgart group: for ECP's http://www.theochem.uni-stuttgart.de/ or use jaguar which has ECP basis sets built in. or download from the EMSL basis set library: http://www.emsl.pnl.gov:2080/docs/ecce/sets/sets.html Thanks to everyone who replied. Other references I've uncovered are: Kaupp, n. Malkin, V. G., Malkina O. L., and Et Salahub, D. R. J A C S oct 1994 looks at DFT with ECP's for calculation O NMR shifts for transistion metals. and a Summary on DFT with ECP's in the CCL archives for 1996. Below is the slightly edidted text of the replies I recieved. Dear Larry, yes, I think you should use an ECP basis set to get the major relativistic effects. In particular, you will probably get a sizable bond contraction due to relativity. There are a few, not many, papers that study the transferability of Hartree-Fock derived ECPs into DFT, and it seems that one can do it. The references are: C. van W=FCllen Int. J. Quant. Chem., 1996, 58, 147. T. V. Russo, R. L. Martin, P. J. Hay J. Phys. Chem. 1995, 99, 17085. Best regards, Georg -- =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= *********************************** I've had good results using the SBK ECPs for Os; it seems to work just fine with B3LYP and has the three d functions you are looking for. Refs would be: W.J.Stevens, H.Basch, M.Krauss J.Chem.Phys. 81, 6026-6033 (1984) W.J.Stevens, H.Basch, M.Krauss, P.Jasien Can.J.Chem, 70, 612-630 (1992) T.R.Cundari, W.J.Stevens J.Chem.Phys. 98, 5555-5565(1993) Personally, I don't bother with ECPs for the 3d transition metals as it doesn't remove that many basis functions and the codes I use can't compute analytical hessians when ECPs are present. With the 4d and 5d metals and the f block metals I use ECPs routinely, to incorporate the relativistic effects that make the s-p splitting different from what is found in the non-relativistic equivalent. Mark To reply, replace the danish robersen with the scottish roberson. ********************************************************************** We study Ti clusters and TiO2 surfaces using the LACVP** basis of the Jaguar package (Schroedinger, Inc.) This basis uses ECPs on the transition-metal atoms and 6-31G** basis on others. Ref.for this basis is: P.J.Hay & W.R.Wadt, J.Chem.Phys.82, 299(1985) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ / Dr. N. SUKUMAR / Tel (O): (414)288-6753 / / Department of Chemistry / (R): (414)244-2786 / / Marquette University / Fax : (414)288-7066 / / P.O.Box 1881 ~~~~~~~~~~~~~~~~~~~~~~~~~~~/ / Milwaukee, WI 53201-1881 / / Email : sukumar@tw515a.chem.mu.edu / / http://www.thch.uni-bonn.de/tc/sukumar.html / ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Oh yes, we use DFT with B3LYP. Manuscripts in preparation: \title{Adsorption of O$_2$ on TiO$_2$(110): A theoretical study} \author{C.Shu, N.Sukumar & Charles P.Ursenbach; \title{Theoretical study of adsorption of O$_2$ and CO on TiO$_2$(110)} \author{N.Sukumar and C.P.Ursenbach} ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ / Dr. N. SUKUMAR / Tel (O): (414)288-6753 / / Department of Chemistry / (R): (414)244-2786 / / Marquette University / Fax : (414)288-7066 / / P.O.Box 1881 ~~~~~~~~~~~~~~~~~~~~~~~~~~~/ / Milwaukee, WI 53201-1881 / / Email : sukumar@tw515a.chem.mu.edu / / http://www.thch.uni-bonn.de/tc/sukumar.html / ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ************************************************************************** Hi Larry, I just happened to do some B3PW91 calculations on some pretty large Pt-complexes ( Pt(PMe3)2(i-Pr)(MeCN)+ ). We used an ECP on Pt there and all things worked out just fine. I don't know however, if it's theoretically justified. Anyway, if you get some answers, I'd like to receive a summary (probably you might summarize to the list anyway?) Best Regards, Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 *************************************************************************** Hi, Larry. I have computed Mo hydrides (H...H bonded complexes) with DFT. B3PW91/LanLDZ gave reasonable results. Orlova, G.; Scheiner, S. J. Phys. Chem.A, 102, 260-269. -- Galina Orlova Vis. Res. Professor gorlova@qchem2.chembio.uoguelph.ca Department of Chemistry and Biochemistry University of Guelph Guelph, ON, N1G 2W1, Canada ph. (519) 824 4120 ext 3061 Fax (519) 766-1499 *************************************************************************** Hi Larry, there seems to be consensus that ECPs for wavefunction-based methods are = usable for DFT calculations, too. I do not know if there are any = ECPs/valence basis sets optimized for DFT. Have a look at the web page = of the Stuttgart group: http://www.theochem.uni-stuttgart.de/ They have lots of ECPs and many of them in a format suitable for G9x. = The others can be converted quite easyly. The ECP of choice would be = Mo-ECP28MWB (multi electron fit; Wood-Boring, i.e. quasirelativistic).=20 Another place is the EMSL basis set library: http://www.emsl.pnl.gov:2080/docs/ecce/sets/sets.html http://www.emsl.pnl.gov:2080/forms/basisform.html or its european mirror: http://wserv1.dl.ac.uk:800/emsl_pnl/basisform.html Concerning the polarization functions: Some people take them from = comparable basis sets in the literature (e.g. from Huzinagas Handbook of = Gaussian Basis Sets) others optimize them for a specific valence basis = set (see e.g. Frenking et al. in Chem. Phys. Lett. 208 (1993) 111). = There are other methods of optimizing polarization functions, but I = don't have references at hand. ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universit=E4t Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de ************************************************************************** Requests for summaries were also received from: Adel El-Azhary and Patricia L. M. Plummer From chemistry-request@www.ccl.net Sat Nov 28 01:03:01 1998 Received: from cliff.acs.oakland.edu (cliff.acs.oakland.edu [141.210.10.111]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA27892 Sat, 28 Nov 1998 01:03:00 -0500 (EST) Received: from ouchem.chem.oakland.edu (ouchem.chem.oakland.edu [141.210.108.5]) by cliff.acs.oakland.edu (8.8.8/8.8.8) with SMTP id BAA29542; Sat, 28 Nov 1998 01:03:01 -0500 (EST) Received: by ouchem.chem.oakland.edu; id AA25163; Sat, 28 Nov 1998 01:04:23 -0500 Message-Id: <3.0.5.32.19981128005647.009f0b50@ouchem.chem.oakland.edu> X-Sender: bbesler@ouchem.chem.oakland.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Sat, 28 Nov 1998 00:56:47 -0500 To: "Rzepa, Henry" , CHEMISTRY@www.ccl.net From: "Brent H. Besler" Subject: Re: CCL:M:MOPAC97 In-Reply-To: References: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" It looks like the Unix version (source) of Mopac 97 comes with the Windows version which can be found at www.winmopac.com. It is $400 academic and $800 commerical. From chemistry-request@www.ccl.net Sat Nov 28 01:07:19 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA27906 Sat, 28 Nov 1998 01:07:19 -0500 (EST) Received: from cliff.acs.oakland.edu (cliff.acs.oakland.edu [141.210.10.111]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id BAA13658 for ; Sat, 28 Nov 1998 01:07:19 -0500 (EST) Received: from ouchem.chem.oakland.edu (ouchem.chem.oakland.edu [141.210.108.5]) by cliff.acs.oakland.edu (8.8.8/8.8.8) with SMTP id BAA32112 for ; Sat, 28 Nov 1998 01:07:19 -0500 (EST) Received: by ouchem.chem.oakland.edu; id AA25161; Sat, 28 Nov 1998 01:08:43 -0500 Date: Sat, 28 Nov 1998 01:08:43 -0500 From: "Brent H. Besler" Message-Id: <9811280608.AA25161@ouchem.chem.oakland.edu> To: chemistry@ccl.net Subject: Mopac 97 URL It would seem that the Unix source code to Mopac 97 comes on the Windows version CD. See this URL:http://www.fqs.co.jp/CCS/MOPAC/index-E.html From chemistry-request@www.ccl.net Sat Nov 28 09:23:43 1998 Received: from nic.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA28735 Sat, 28 Nov 1998 09:23:40 -0500 (EST) Received: (qmail 20455 invoked from network); 28 Nov 1998 14:23:40 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 28 Nov 1998 14:23:40 -0000 Received: from [150.140.159.92] by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA03220; Sat, 28 Nov 1998 17:21:52 +0200 Message-Id: <3660080F.2422E308@physics.upatras.gr> Date: Sat, 28 Nov 1998 16:26:24 +0200 From: chris X-Mailer: Mozilla 4.04 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: g94 MO two electron integrals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I wonder if there is an easy way with Gaussian94 to obtain the coulomb interaction between molecular orbitals of my whish. Thanks in advance