From smb@smb.chem.niu.edu  Fri Sep 10 03:07:58 1993
Date: Fri, 10 Sep 93 08:07:58 -0500
From: smb@smb.chem.niu.edu (Steven Bachrach)
Message-Id: <9309101307.AA18719@smb.chem.niu.edu>
To: CHEMISTRY@ccl.net
Subject: Problems with CASSCF in Gaussian?


Dear Chem-netters,

I recently perused Feller's report comparing a variety of
computational codes and computers. One interesting point I
noted is that Gaussian-90 and Gaussian-92 both gave the
wrong CASSCF energy for ethylene using the 6-311++G** basis
set. Also, without naming names, at the Chicago ACS meeting, a
reliable source told me that the CASSCF routines in Gaussian
are wrong.

Without generating a major flame war, what is the general feeling
concerning the CAS codes in Gaussian? My only experience with CAS
was that the original makefile for G90 for SGI was incorrect - that
the -static flag needed to be included for the CAS links.

Post replies to the net to encourage discussions.


Thanks.

Steven Bachrach
Department of Chemistry
Northern Illinois University
DeKalb, Il 60115
smb@smb.chem.niu.edu