Subject: psi88: ions? SEMI format?

From: [email-masked] (Dawn Friedman)
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      [email-masked]