Dan Severence from Yale University has another present for us.
The Molecular Orbital Plotting program - PSI88. Send your comments and thanks
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
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
P.O. Box 6666
New Haven, CT 06511, USA.
Phone (203) 432-6288
Fax (203) 432-6144
How to get it ? (the total disk space required is about 400kBytes)
If you have ftp:
ftp www.ccl.net (or ftp 184.108.40.206)
ftp> cd pub/chemistry/psi88
ftp> ls -l
ftp> get psi88.tar.Z
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.
Ohio Supercomputer Center