From owner-chemistry@ccl.net  Wed Jul 17 16:14:41 1996
Received: from bedrock.ccl.net  for owner-chemistry@ccl.net
	by www.ccl.net (8.7.5/950822.1) id QAA18450; Wed, 17 Jul 1996 16:02:52 -0400 (EDT)
Received: from curie.syr.edu  for cmartin@curie.syr.edu
	by bedrock.ccl.net (8.7.5/950822.1) id QAA27814; Wed, 17 Jul 1996 16:02:44 -0400 (EDT)
Received: by curie.syr.edu (940816.SGI.8.6.9/940406.SGI.AUTO)
	 id NAA14839; Wed, 17 Jul 1996 13:04:45 -0700
Date: Wed, 17 Jul 1996 13:04:45 -0700
Message-Id: <199607172004.NAA14839@curie.syr.edu>
From: Charles Martin <cmartin@curie.syr.edu>
To: chemistry@ccl.net
Subject: Ab Initio Package that can handle > 255 basis fcns
CC: freed@kff1.uchicago.edu, rkchaudh@rainbow.uchicago.edu


Dear Netters,

	I am looking for an Ab Initio (SCF) package to use as a front
end for an effective Hamiltonin multireference perturbation theory. 
I need something that 

	(1) can handle more than 255 basis functions 

	(2) can perform integral transformations and store the 
2-electron integrals to disk [not in core], taking advantage
of high symmetry [although we may have to go direct for obvious
reasons]

	(3) can be modified (to allow for non-traditonal Fock
matrices)

	(4) can genenate 1-electron property integrals, and,
hopefully,

	(5) orbital derivatives (not essential) to construct
an effective gradient operator.

	(6) I would like to have source code, but a well written and well
documented package would suffice.

	(&) Runs on SGI , IBM, and other standard UNIX workstations.

	I was unable to find a comprehensive comparison of ab initio
packages on the net (like the EMSL Benchmark Report), but I know that
some of you out there have such information.  If you could send it
to me that would be great.

	Thanks in advance
	
	Chuck Martin	
	W.M. Keck Center for Molecular Electronics and 
	The Department of Chemistry
	Syracuse University