Dan Severence from Yale University has another present for us. The Molecular Orbital Plotting program - PSI88. Send your comments and thanks to: Dan Severance dan@rani.chem.yale.edu The headlines are: PSI/88 Version 1.0 Purpose: To plot wavefunctions in three dimensions from semi-empirical and most popular ab initio basis sets. Valence semi-empirical, STO-3G, 3-21++G(*) and 6-31++G(d,p) basis sets are implemented for atoms H-Ar. Language: FORTRAN 77 Tested on: Silicon Graphics, SUN, VMS, ULTRIX, CYBER 205, CRAY. Should be easily portable to others. Required: Any CALCOMP compatible graphics library - some are included in the distribution (e.g. PostScipt and HPGL) Memory: 200K Single precision 32bit words - PSI1, PSICON 400K Single precision 32bit words - PSI2 Authors: William L. Jorgensen Daniel L. Severance Department of Chemistry Yale University P.O. Box 6666 New Haven, CT 06511, USA. Phone (203) 432-6288 Fax (203) 432-6144 Internet: dan@rani.chem.yale.edu ========================================================================= How to get it ? (the total disk space required is about 400kBytes) If you have ftp: ================ ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: Your_email_address ftp> cd pub/chemistry/psi88 ftp> ls -l ftp> binary ftp> get psi88.tar.Z ftp> quit then uncompress and untar psi88 as: zcat psi88.tar.Z | tar xvof - If you do not have ftp: ======================= You can only use this method if your mailer allows files as large as 140kB. Send following messages to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET send psi88/readme from chemistry send psi88/psi88.doc from chemistry send psi88/oscpostfile from chemistry Read "readme" and "psi88.doc" files when they arrive and decide what you need. Use your favorite editor to remove headers from "oscpostfile" and delete files which you need. Send "oscpostfile" to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and patiently collect the incoming mail into appropriate files (which are given in the subject lines). It is a lot of work (as you can see after reading "readme" file) since before you can use these files, you have to carefully edit out the e-mail headers. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net, JKL@OHSTPY.BITNET