From godbout@chad.scs.uiuc.edu Wed Oct 22 13:32:19 1997 Received: from chad.scs.uiuc.edu for godbout@chad.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id MAA01560; Wed, 22 Oct 1997 12:55:00 -0400 (EDT) Received: from localhost (godbout@localhost) by chad.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id LAA23882 for ; Wed, 22 Oct 1997 11:48:36 -0500 (CDT) Date: Wed, 22 Oct 1997 11:48:36 -0500 (CDT) From: Nathalie Godbout To: chemistry@www.ccl.net Subject: CCL: EFG tensor orientation in G94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everyone, I would like to know if it is possible to get the EFG (electric field gradient) tensor orientation in G94. I couldn't find this option in the manual and I do not have the programmers reference manual with the descriptions of the IOP. Hopefully I won't have any more questions in the near future...Thanks for your help, Nathalie -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | -------------------------------------------- From gmercier@mail.med.upenn.edu Wed Oct 22 14:12:03 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id NAA01605; Wed, 22 Oct 1997 13:05:20 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.6/8.8.6) id NAA16254; Wed, 22 Oct 1997 13:05:21 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199710221705.NAA16254@mail.med.upenn.edu> Subject: Dual PPro, Linux, & CC? To: chemistry@www.ccl.net, ccl@www.ccl.net Date: Wed, 22 Oct 1997 13:05:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit HI! I am in the market for a PC-Linux box to use with MD & DFT applications, adf, amber, and moldy, primarily. I wonder if anybody has any experience trying to run in parallel under (a measley) dual PPro/PII system using Linux. I am familiar with the Beowulf project, ie. hooking several boxes for parallel execution. My question is limited to systems with two chips in a single motherboard using off the shelve LInux, say Red Hat 4.2, and public domain software for message passing. I understand that under Linux you may not gain much in execution speed. Any other alternatives? Any fortran compiler that would be best for parallel execution under Linux, if any? I will summarize to the list if there is interest! Thanks again! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From godbout@chad.scs.uiuc.edu Wed Oct 22 14:19:50 1997 Received: from chad.scs.uiuc.edu for godbout@chad.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id MAA01519; Wed, 22 Oct 1997 12:47:22 -0400 (EDT) Received: from localhost (godbout@localhost) by chad.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id LAA25138 for ; Wed, 22 Oct 1997 11:40:58 -0500 (CDT) Date: Wed, 22 Oct 1997 11:40:58 -0500 (CDT) From: Nathalie Godbout To: chemistry@www.ccl.net Subject: CCL: summary LANL2 refs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Thanks to all of you who replied to my question about the references for the LANL2 ECP found in Gaussian 94. The consensus is that they are from Hay and Wadt (references follow). I suppose that the description given at PNL is what got me confused. Thanks again. Nathalie ------------------------------------------------------ Dear Nathalie, These PPs are (at least as usually claimed) from Hay, P.J and Wadt, W.R., JCP, 82 (1985) 270; 284; 299. Have a look. Yours Sasha =========================================================== # Prof. Alexander A. Bagatur'yants # # Photochemistry Center, Russian Academy of Sciences, # # ul. Novatorov 7a, Moscow, 117421, Russia # # Phone: (007)-(095)-433-5325 h. (007)-(095)-936-2588 o. # # Fax: (007)-(095)-936-1255; e-mail: sasha@mx.icp.rssi.ru # #---------------------------------------------------------# # Till November 20, 1997 # # Department of Chemistry, Faculty of Science, # # University of Tromsoe, 9037 Tromsoe, Norway, # # Phone: +47-776-44078; e-mail: sasha@chem.uit.no # =========================================================== Hello Nathalie, How you been doing. Take a look to JCP 82, 270 (1985) JCP 82, 284 (1985) JCP 82, 299 (1985) G94 manual point to these as references for the Los Alamos ECP Corf Cordially Jorge -------------------------------------------- Jorge M. Seminario Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina 29208 Tel: 803-777-9567 Fax: 803-777-9521 email: jorge@cosm.sc.edu -------------------------------------------- Hi ! Maybe you'll get lot of answers, but if not here's the paper: LANL2DZ requests the small core Hay & Wadt ECP's (DZ double Zeta for 1 row elements, MB for 'minimal basis'). They were published in 1985: P.Jeffrey Hay, Willard R. Wadt, J. Chem. Phys. 1985, 82, 270-xxx. This is the 1st of three papers, the other 2 follow this one directly. Hope this helps. CR _________________________________________________________________ / \ | Christian Rummey | | Institut fuer Organische Chemie | | Universitaet Wuerzburg | | Computational Chemistry Group | | | | Am Hubland | email : rummey@chemie.uni-wuerzburg.de | | 97074 Wuerzburg | voice : +49-(0)931-888-4750 | | Germany | fax : +49-(0)931-888-4755 | \_________________________________________________________________/ Nathalie, As we note in the User's Reference they are numbers 183-185, JCP vol. 82 pp 270 (1985) pp 284 (1985) pp 299 (1985) Douglas J. Fox Director of Technical Support help@gaussian.com -------------------- the references you are after follow Hay and Wadt, JCP, 1985, 82:270 Wadt and Hay, JCP, 1985, 82:284 Hay and Wadt, JCP, 1985, 82:299 Alex MacKerell, Ph.D. Associate Professor School of Pharmacy University of Maryland at Baltimore 20 North Pine Street Baltimore, MD 21201 410-706-7442 410-706-0346 (fax) alex@mmiris.ab.umd.edu http://www.pharmacy.ab.umd.edu/~alex/ -------------------- Hi Nathalie, the ECP of the G94 LANL2DZ potential is described in a series of three paper by Hay and Wadt: P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 270-283 P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 284-298 P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 299-310 . Only the last paper covers the LANL2DZ potential. The first describes the basic theory. Best wishes Timm ========================================================================== Timm Lankau phone (+)40 4123 3686 Institut fuer Physikalische Chemie fax (+)40 4123 3452 Universitaet Hamburg e-mail lankau@chemie.uni-hamburg.de Bundesstr. 45 20146 Hamburg Germany -------------------- Hi Nathalie, LanL2DZ: D95 on first row, T.H. Dunning, Jr. and P.J. Hay, in Modern Theoretical Chemistry, Ed. H.F. Schaefer, III, Plenum: New York, 1976, 1-28. LosAlamos ECP plus DZ on Na-Bi P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 270 (1985) W.R. Wadt and P.J. Hay, J. Chem. Phys. 82, 284 (1985) P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985) Best regards, Thomas. _________________________________________________________________________ Thomas Dargel Institut fuer Organische Chemie, Sekr.C3 Technische Universitaet Berlin Strasse des 17. Juni 135, D-10623 Berlin Fon: +49 30 314 23122, Fax: +49 30 314 21102 e-mail: thda0531@argon.chem.tu-berlin.de _________________________________________________________________________ -------------------- Hi, Nathalie ! The is a large number of freely available basis sets described with numerous references in the EMSL library (Environmental and Molecular Sciences Laboratory, part of the Pacific Northwest Laboratory, US). The webpage is: http://www.emsl.pnl.gov:2080/forms/basisform.html It contains also information about the LANL2DZ basis set as follows: > Hay-Wadt LANL2DZ ECP Basis Sets > ------------------------------- >Elements Contraction References >H : (4s) -> [2s] T. H. Dunning Jr. and P. J. Hay, in Methods > >Li - Ne: (9s,4p) -> [3s,2p] of Electronic Structure, Theory, Vol. 2, > H. F. Schaefer III, ed., Plenum Press (1977 >) >Na - Ar: (3s,3p) -> [2s,2p] P. J. Hay and W. R. Wadt, J. Chem. Phys. >K - Ca: (5s,5p) -> [3s,3p] 82, 270 (1985). >Sc - Cu: (5s,5p,5d) -> [3s,3p,2d] P. J. Hay and W. R. Wadt, J. Chem. Phys. >Zn : (3s,2p,5d) -> [2s,2p,2d] 82, 284 (1985). >Ga - Kr: (3s,3p) -> [2s,2p] P. J. Hay and W. R. Wadt, J. Chem. Phys. > 82, 299 (1985). >Rb - Sr: (5s,5p) -> [3s,3p] >Y - Ag: (5s,6p,5d) -> [3s,3p,2d] >Cd : (3s,3p,4d) -> [2s,2p,2d] >In - Xe: (3s,3p) -> [2s,2p] >** >This basis set family is a collection of all electron and ECP sets designed to >mimic the LANL2DZ family in Gaussian 9x. Hope this helps, :-)ohannes. PS: A few days ago I extracted manually the informations provided with the EMSL basis sets in a LaTeX file (containing 123 different basis sets !), because I was interested in basis sets with ECPs, too. Very thankless work which shouldn't be done twice! So, if you are interested I can mail the LaTeX-or ps-file to you. ---------------------------------------------------------------------- | Johannes Weber | Email: | | Universitaet zu Koeln | Johannes.Weber@uni-koeln.de | | Institut fuer Physikalische Chemie | | | Lehrstuhl Prof. Dr. G. Hohlneicher | tel: 0049-(0)221-470-4816 | | Luxemburger Str. 116 | fax: 0049-(0)221-470-5144 | | 50939 Koeln | | ---------------------------------------------------------------------- ---------------- Hi Natalie, my Gaussian94 manual has the LANL2DZ basis sets listed on page 26, in the chapter "basis sets". The three references that are cited there are P.J.Hay, W.R.Wadt, J.Chem.Phys.82,270(1985) W.R.Wadt, P.J.Hay, ibid. p.284 P.J.Hay, W.R.Wadt, ibid., p.299 Best regards from Georg -- ============================================================== 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/ ============================================================== ----------- Hello Nathalie, in my reference manual to Gaussian94, the references are in: for LANL2DZ, the base D95 (Dunning Jr., T.H. & Hay, P.J. in Modern Theoretical Chemistry, Ed. H.F. Schaefer, III, Plenum, 1976, 1-28) and on Na-Bi, the Los Alamos ECP Hay, P.J. & Wadt, W.R., J.Chem.Phys 270, 284, and 299 (1985) are used. Greetings Jirka Kozelka Universite Rene Descartes Paris -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | -------------------------------------------- From alexei@palladium.enscm.fr Wed Oct 22 15:32:19 1997 Received: from palladium.enscm.fr for alexei@palladium.enscm.fr by www.ccl.net (8.8.3/950822.1) id OAA02069; Wed, 22 Oct 1997 14:43:42 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id KAA00907; Sun, 26 Oct 1997 10:50:11 +0100 (MET) Date: Sun, 26 Oct 1997 10:50:11 +0100 (MET) From: "Dr. Alexei Arbouznikov" X-Sender: alexei@palladium To: Nathalie Godbout cc: chemistry@www.ccl.net Subject: Re: CCL:G:EFG tensor orientation in G94 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Nathalie: Unfortunartely, I have no experience in calculating EFG within Gaussian-94, however, I have a strong experience in calculating EFG tenzor (as itself) and in its ANY TRANSFORMATIONS from any coordinate system to any desired one. If you are intersted in, please, let me know. By the way, thank you for your papers concerning auxiliary basis sets for DFT (deMon) calculations. I use them extensively. Best regards, Yours sincerely, Alexei --------------------------------------------------------------------- Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 04-67-14-43-96 Fax: (33) 04-67-14-72-68 E-mail: alexei@palladium.enscm.fr ---------------------------------------------------------------------- From martin@qtp.ufl.edu Wed Oct 22 18:32:22 1997 Received: from qtp.ufl.edu for martin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id SAA02679; Wed, 22 Oct 1997 18:25:29 -0400 (EDT) Received: from shadow.qtp.ufl.edu by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id SAA29474; Wed, 22 Oct 1997 18:25:27 -0400 Received: by shadow.qtp.ufl.edu (SMI-8.6/SMI-SVR4) id SAA14703; Wed, 22 Oct 1997 18:25:23 -0400 Date: Wed, 22 Oct 1997 18:25:23 -0400 Message-Id: <199710222225.SAA14703@shadow.qtp.ufl.edu> From: Charles & To: computational chemistry list cc: martin@qtp.ufl.edu Subject: F90 SIFS routines Dear Netters, A few years ago the COLUMBUS group developed an ab initio suite of I/O F77 software libraries, called SIFS, used for accessing integrals files, etc. I am wondering if there is now avaliable a comparable F90/95 or C++ set of routines availble by public domain. Sincerely Chuck Martin -- -------------------------------------- Dr. Charles H. Martin Quantum Theory Project 362 Williamson Hall PO Box 118435 University of Florida Gainesville, Florida 32611-8435 Fax: (352) 392-8722 Email: martin@qtp.ufl.edu Web: www.cat.syr.edu/~cmartin/hv --------------------------------------