psi88: ions? SEMI format?

From: friedman(-(at)-)tammy.harvard.edu (Dawn Friedman)
Subject: psi88: ions? SEMI format?
Date: Wed, 5 Apr 95 13:47:36 -0400

   I'm struggling with the format for input of Slater exponents
 in PSI88, which is necessary with the SEMI keyword for semi-empirical
 wavefunctions.  I have the exponents, but...
 1)  Where in the file is "after the wavefunction"?  At the end, after
 the MO coeffs?  I make individual .psi1 files for each orbital.
 2)  "One atom per line" even for heavy atoms with s, p, or even d
 exponents?  What's the format?
 3)  Does PSI88 need anparameters from (eg) the PM3 set?
 4)  The .doc says that "charge is not used" until charge density plots
 are (re)implemented.  Is that why the last hydrogen in my protonated
 system has "Atomic Number *****"?  And is that what's causing a
 segmentation fault in .psi2, so that the contours being generated
 and reported by psi1 and psicon can't be turned into a .ps file?
 I get a tiny .ps file which doesn't even print.
 5)  Or is it the number of atoms?  There used to be a limit in a previous
 PSI program, but none is mentioned in the documentation -- and
 I have 52 atoms in this system (which is why I'm using SEMI).
   Help!
     --Dawn Friedman      friedman(-(at)-)tammy.harvard.edu