From UDIM018@FRORS31.bitnet Tue Oct 30 04:50:48 1992 Date: 30 Oct 92 08:50:48 EDT From: Subject: semiempirical methods containing d-orbitals To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-42-17 e-mail UDIM018 at FRORS31 Semiempirical methods containing d-orbitals David Buttar of the University of Warwick inquired about semiempirical calculations on chlorine containing compounds. Professor Karl Jug and coworkers at the Theoretische Chemie, Universitat Hannover Am Kleinen Felde 30, 3000 Hannover, Germany (the address posted on his papers) has developed a method called SINDO1, which incoporates d-orbitals for the second row elements. A number of papers have been published in the Journal of Computational Chemistry since 1988 including one this year on use of this method. One older version of his program has less than 20,000 lines of Fortran code and is deliverable on discette and should run on anything from a PC up. SINDO1 is calibrated against experimental thermochemical data as are MNDO, AM1 and PM3. Unfortunately the is an insufficient amount of experimental information for the second row elements. If one is doing organochlorine compounds all the current parameterizations will give more or less satisfactory enthalpies of formation. If one is doing oxygenated chlorine structures, pentavalent etc. (chlorine oxides, perchlorates, atmospheric chlorine reactions), attention| The main reason that SINDO1 has not been more exploited in the literature is probably because its has yet been not generally distributed although Jug would probably be eager to supply it. Too bad it the program is not integrated in with a program which does other parameterizations and does have general distribution (a hint to scientific software developers). I don't have Jug's e-mail address. From FRENKING@DMRHRZ11.bitnet Fri Oct 30 02:50:11 1992 Date: Fri, 30 Oct 92 08:49:40 CET To: chemistry-request@ccl.net From: FRENKING%DMRHRZ11.BITNET@vm.gmd.de Subject: ECPs and 2nd derivatives again > From: B_DUKE@DARWIN.NTU.EDU.AU (Brian Duke) > Subject: ECPs and the GAUSSIAN LAN* basis sets. > To: CHEMISTRY@ccl.net > Sender: chemistry-request@ccl.net > Mike Frisch has given us some most useful information about the > LAN basis sets. I have two other questions that people on the list may > be able to answer:- > What is the best way to add polarisation d functions to the LAN* basis > sets? > Is this necessary and under what circumstances? > Thanks (and Jan - keep up the good work. We appreciate it "Down under") > Brian Salter-Duke (Brian Duke) > School of Chemistry and Earth Sciences, Northern Territory University > GPO Box 40146, Casuarina, NT 0811, Australia. > Phone 089-466702 FAX 089-410460 E-mail B_DUKE@DARWIN.NTU.EDU.AU The easiest way to manipulate a basis set, e.g. to add a polarisation function in the GAUSSIAN series of program, is to use the GFINPUT command which prints the current input so that you can change it and then resubmit it in a suitable way as general input (GEN in the key word line). Further explanations are given in the GAUSSIAN manual under "Commands for manipulating basis sets". d type polarization functions for ECPs of main group elements are as necessary as they are for all-electron basis sets. You will find an example in our recent paper on halogen azides (halogen = fluorine uo to iodine) where we compare the results of geometry optimizations (i) using ECP with and without polarization functions (LANL1DZ and LANL1DZ+P) at the HF level, (ii) using MP2/LANL1DZ+P, and (iii) all-electron basis sets at the HF and MP2 level. The exponents for the d-type polarization functions were taken from Huzinaga, i.e. they are the same as for all electron basis sets. The paper is in Inorg. Chem. 31 (1992) 3647. We have also tested the importance of adding polarization functions for transition metals, i.e. f-type functions. There is a paper in print by us on CrF6 which shows a dramatic influence of including f functions on Cr on the relative energy of the Oh and D3h form. Thanks are due to Colin Marsden (down under!!) for pointing this out to us. At the HF level it makes a difference of 12 kcal/mol!! So f type functions may be very important for TM compounds. Because of this, we started a project optimizing exponents for f type functions of all TM elements for the ECP basis set of Hay and Wadt, but with the contraction scheme (441/2111/41). (This is for the first row, the second and third rows differ by the number of d functions and have contraction schemes (441/2111/31) and (441/2111/21), respectively). The exponents are obtained for CISD wave functions. The project is nearly finished and it should be done in the next couple of days (each student has one triade of TM elements, the student who is the last pays for a round of good german beer.... - it will be done very soon!!). Anyone interested should send me a fax number and I will send him the exponents. ++++++++++++++++++++++++++++++++++++++++ Gernot Frenking, Prof. FB Chemie, Universitaet Marburg Hans-Meerwein-Strasse D-3550 Marburg Germany Tel.(06421)285563 frenking@dmrhrz11.bitnet ++++++++++++++++++++++++++++++++++++++++ Brian: We never used INDO or other semiempirical methods, so I do not have any parameters for Mo or other elements. Why not using the ECP? Best wishes, Gernot Frenking From FRENKING@DMRHRZ11.bitnet Fri Oct 30 03:32:45 1992 Date: Fri, 30 Oct 92 09:32:20 CET To: chemistry-request@ccl.net From: FRENKING%DMRHRZ11.BITNET@vm.gmd.de Subject: TM calculations with ECP's Further notes on TM calculations, Tom Cundari added more valuable informations concerning TM calculations to this topic, which seems to be "hot" in the theoretical community. The reason that we did not include the SBKJ ECPs in our comparitive study (J. Comput. Chem. 13 (1992) 919) was simply that the d-block was not available to us at that time, the parameters have been published only now as cited by Tom. His recent paper on TM imido complexes (JACS 114 (1992) 7879) is a very fine study which can be recommended to anyone in this field. It seems that the SBKJ ECPs give a comparable accuray as the Hay/Wadt ECPs used by us. But I want to point out a drawback of both ECPs which gives all of us a big headache. GAMESS as well as GAUSSIAN do not have second analytical derivatives for ECP wave functions! This means that vibrational frequencies can only be calculated using numerical second derivative, which is VERY time consuming for larger molecules. CADPAC has the Huzinaga model potentials (for TM elements only!) including the (n-1)p, (n)s, (n-1)d valence shell and has the advantage of offering second analytical derivatives which makes the calculation of vibrational frequencies much cheaper. Unfortunately, our studies show that the geometries predicted by the Huzinaga model potentials were not as good as the Hay/Wadt ECPs. There is clearly a need for 2nd analytical derivatives for the Hay/Wadt and/or the SBKJ ECPs. (The ECP which has the 2nd derivatives first may become the mostly used.....). The situation is a little absurd, however, because the 2nd anlytical derivatives for the Hay/Wadt ECPs have already been developed, coded and added to a program. This program is GRADSCF, but it is available only at commercial rates. I tried to contact Andy Komornicki about this, but I got no answer. Perhaps someone in the Bay area could contact him directly. I also found out that the group at Los Alamos had started to write the code for Gaussian and finished 95% of it, but they do not have the time now to finish it. Perhaps Mike Frisch should contact Richard Martin to find a way finishing this, it would give Gaussian a big advantage over other programs. But may be the GAMESS people are faster.... ++++++++++++++++++++++++++++++++++++++++ Gernot Frenking Professor for Computational Chemistry Fachbereich Chemie Universitaet Marburg Hans-Meerwein-Strasse D-3550 Marburg Germany Tel.(06421)285563 FAX (06421)285547 frenking@dmrhrz11.bitnet ++++++++++++++++++++++++++++++++++++++++ From rafapa@obelix.cica.es Fri Oct 30 17:17:28 1992 Date: Fri, 30 Oct 1992 17:17:28 UTC+0100 From: rafapa@obelix.cica.es Subject: ECPs and 2nd derivatives again To: chemistry@ccl.net >X-Envelope-to: chemistry@ccl.net Recently the question of which programs have analytical 2nd derivatives for ECPs was posted. Someone mentiooned the GRADSCF program from Komornicki. Has GAMESS the same capability? Thanks Rafael R. Pappalardo Dept. of Physical Chemistry Univ. of Seville (SPAIN) e-mail: rafapa@obelix.cica.es From jkl@ccl.net Fri Oct 30 13:04:00 1992 From: jkl@ccl.net (Jan Labanowski) Date: Fri, 30 Oct 1992 18:04:00 -0500 To: chemistry@ccl.net Subject: LaTeX styles available Dear CCLers, I will be out of town for a few days, I am leaving list on, since I hope I will have a chance to poke to it once a day. But the more important thing is: Cindy Fisher agreed to share with us some LaTeX style files for important journals. They were placed in the directory ./tex/latex (i.e., pub/chemistry/tex/latex) in our archives. This directory contains the following *.sty files for LaTeX. bbrc.sty - Bioch.Bioph.Res.Commun. (uses bbrcart11.sty) biochem.sty - Biochemistry (uses bioart11.sty) nature.sty - Nature (uses crcart11.sty) pnas.sty - Proc. Natl. Acad. Sci. USA (uses crcart11.sty) science.sty - Science (uses crcart11.sty) Send comments and thanks to Cindy Fisher: Cindy Fisher Department of Molecular Biology--MB4 The Scripps Research Institute 10666 North Torrey Pines Road La Jolla, CA 92037 E-mail to: fisher@scripps.edu To retrieve them via ftp do: ftp www.ccl.net [or ftp 128.146.36.48] Login: anonymous Password: Your_email_address ftp> cd pub/chemistry/tex/latex ftp> ascii ftp> mget * ftp> quit To retrieve them via our e-mail interface send message: send ./tex/latex/bbrc.sty from chemistry send ./tex/latex/bbrcart11.sty from chemistry send ./tex/latex/bioart11.sty from chemistry send ./tex/latex/biochem.sty from chemistry send ./tex/latex/crcart11.sty from chemistry send ./tex/latex/nature.sty from chemistry send ./tex/latex/pnas.sty from chemistry send ./tex/latex/readme from chemistry send ./tex/latex/science.sty from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET Thanks again Cindy for your contribution. Jan jkl@ccl.net P.S. The BibTex file ./tex/bibtex/bbrc.bst was corrected (few problems were fixed. You can retrieve it as above but the directory is tex/bibtex. From zheng@violet.berkeley.edu Fri Oct 30 09:13:49 1992 Date: Fri, 30 Oct 92 17:13:49 -0800 From: zheng@violet.berkeley.edu To: chemistry@ccl.net Subject: Data bank for saccharides??? We all know there are data banks for small organic molecules and proteins, is there a data bank for complex carbohydrates? Any help will be appreciated. Ya-Jun Zheng