From msj $#at#$ fskru5.hre.hydro.com Mon Jul 7 05:50:24 1997 Received: from fskru5.hre.hydro.com for msj ":at:" fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id FAA07622; Mon, 7 Jul 1997 05:07:50 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry %-% at %-% www.ccl.net id LAA13423; Mon, 7 Jul 1997 11:07:39 +0200 From: "Merethe Sjovoll" Message-Id: <9707071107.ZM13421&$at$&fskru5.hre.hydro.com> Date: Mon, 7 Jul 1997 11:07:38 -0600 Reply-To: Merethe.Sjovoll #at# hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry;at;www.ccl.net Subject: Summary of extended Hueckel programs Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Here is the summary of the responses I got regarding the QCPE extended Hueckel program (No. 571). Thanks to those who responded and especially to the author of YAeHMOP, Greg Landrum, who offers his code for free. It seems to be more easy to use and the graphics work wonderfully, Greg! There is one response from S. Shapiro who wonders whether I have any experience in porting fortran 77 programs to Windows 95 or DOS executables. Unfortunately, I haven't, and I therefore send it on to the CC list. Well, here is the summary: Hello everyone, I was wondering whether anybody have experience with the QCPE program no. 571 which is an extended Hueckel program. I have certain problems when trying to run the test examples that follow the code. It appears that there is something wrong with the file that the EH code passes on to the property code (fort.1), although the EH calculation seem to run nicely. The program starts to read read the file, but the numbers are totally crazy. The other thing is the plotting program which follows, compiles with a lot of errors on an IBM 590. The README file that follows says the code is not debugged for SGI computers. It appears not to be for IBM either. Has anybody experienced the problems that I describe? Has anybody debugged the plotting program, and is it a big job? I would also be interested in having the programs run on an SGI machine. Please send eventual responses directly to me, as this subject is possibly of limited interest to most of the CClist members. Best wishes Merethe Dear Merethe if you are interested in EH calculation on solid state, you should look at : http://overlap.chem.cornell.edu:8080/yaehmop.html for a verion related to qcpe 571 (always a hoffmann program) if you are interested at molecules you should try CACAO you can download cacao from : ftp: ftp.area.fi.cnr.it login: anonymous password: your e-mail address. the contents of the cacao ftp-anonymous are in the directy: /pub/issecc and its subdirectories. In particular the package CACAO40.exe is in: /pub/issecc/cacao please let me know if you have any trouble downloading or using cacao. The two file are the text and one figure. best regards Davide Dear Dr. Sjovoll; Sorry that I can't help you our with your CCL query. But maybe you can help me: If you or any of your colleagues have some experience porting FORTRAN77 source codes to Windows 95 or DOS executables, I'd be most grateful if you'd contact me at your earliest convenience. Yours most respectfully, S. Shapiro toukie ":at:" zui.unizh.ch Dear Merethe, If you are looking for an extended Hueckel program with graphics that will run on IBMs or SGIs (or any Unix machine), you may want to consider YAeHMOP (Yet Another extended Hueckel Molecular Orbital Package). This program is freely available in both source code and pre-compiled form for some Unix machines (IBMs, SGIs, and HPs) via anonymous ftp to: overlap.chem.cornell.edu it's in the directory: dist/yaehmop The program is described on the YAeHMOP home page at URL: http://overlap.chem.cornell.edu:8080/yaehmop.html I hope you find the program useful. Regards, -greg Landrum ----- Greg Landrum (GL19%!at!%cornell.edu) Graduate Student Hoffmann Group Cornell Chemistry http://overlap.chem.cornell.edu:8080/~landrum Hallo Merethe, I adapted the programs to run on a HP730 machine. (basically changed all upper case letters to lower case exept for the DATA statements and commented the lines calling the vax time routine.) The good news: I was able to obtain the DOS and its projections but I cheeted with the plot routine. I changed the interactive routine to only give me tables of numbers. I then used gnuplot to do the plots. Unfortunately this was three years ago during my diplom thesis. When I tried to run my "plot" routine a few month ago it didn't work anymore. I could send you my ehpp version if you are intrested. Carola ---------------------------------------------- Carola Begemann email: carola -A_T- tc1.chemie.uni-bielefeld.de adress: Leuchte 21a, 32657 Lemgo, Germany ---------------------------------------------- -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll -A_T- hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ********************************************************