From sage.Syntex.Com!dan@synseer.Syntex.Com Wed Dec 21 11:26:30 1994 Received: from olivea.ATC.Olivetti.Com for sage.Syntex.Com!dan@synseer.Syntex.Com by www.ccl.net (8.6.9/930601.1506) id LAA14581; Wed, 21 Dec 1994 11:17:59 -0500 Received: by olivea.ATC.Olivetti.Com (5.65/1.34) id AA12561; Wed, 21 Dec 94 08:16:12 -0800 Received: from synseer.Syntex.Com by olivea.ATC.Olivetti.Com (4.1/SMI-4.1) id AA12558; Wed, 21 Dec 94 08:16:10 PST Received: from dnsa5-1.Syntex.Com.Syntex.Com by Syntex.Com (4.1/SMI-4.1) id AA03369; Wed, 21 Dec 94 08:13:06 PST Received: from sage.syntex.com by dnsa5-1.Syntex.Com.Syntex.Com (4.1/SMI-4.1) id AA19555; Wed, 21 Dec 94 08:15:24 PST Received: by sage.syntex.com (931110.SGI/921111.SGI.AUTO) for @synseer.syntex.com:chemistry@ccl.net id AA15283; Wed, 21 Dec 94 08:12:14 -0800 From: "Dr. Daniel L. Severance" Message-Id: <9412210812.ZM15281@sage.syntex.com> Date: Wed, 21 Dec 1994 08:12:12 -0800 In-Reply-To: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques) "CCL:Molecular Orbital" (Dec 21, 2:20pm) References: <9412211320.AA14815@cemes.cemes.fr> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques), chemistry@ccl.net Subject: Re: CCL:Molecular Orbital Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 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@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