Re: CCL:Molecular Orbital

From: "Dr. Daniel L. Severance" <dan %-% at %-% sage.Syntex.Com>
Subject: Re: CCL:Molecular Orbital
Date: Wed, 21 Dec 1994 08:12:12 -0800

    Hi,
       In the psi1.f portion of PSI88, there are two parameter statements:
       PARAMETER (MAXATM=50)
       PARAMETER (MAXORB=200)
       The first for the maximum number of atoms which can be used, but
   the second parameter also determins how many atoms you can use.
   It is the maximum number of orbitals allowed, and will need to be
   increased, especially if you are doing gaussian type basis sets.
       Edit psi1.f and make a global change of MAXORB=200 to MAXORB=500.
   If you aren't short on memory you can make it 1000 instead of 500.
   One array will increase in size from 160K to 1MB at 500, and 4MB using
   a value of 1000.  Then recompile and that should fix the problem.
       I see that I didn't do as much range checking as I should have when
   I wrote the program :-b  Apologies for that.
        Good luck!
 --
 Dr. Daniel L. Severance			dan %-% at %-% sage.syntex.com
 Staff Researcher			Work phone:	(415) 354-7509
 Syntex Discovery Research		Home phone:	(415) 969-5818
 R6W-002          		        Fax (Work):  	(415) 354-7363
 3401 Hillview Ave
 Palo Alto, CA  94303