From jdurant ^%at%^ snll-arpagw.llnl.gov  Fri Sep 18 06:10:44 1992
From: jdurant: at :snll-arpagw.llnl.gov (durant joseph)
Subject: QCISD and G92
To: chemistry ^%at%^ oscsunb.ccl.net (Computational Chemistry)
Date: Fri, 18 Sep 92 13:10:44 PDT


Hello all,

I am trying to run some geometry optimizations at the QCISD level using
G92, but am running into troubles; the QCISD iteration counter isn't reset
between each of the QCISD calculations (which presumably are calculating
the analytic gradient), and I run out of iterations before the calculation
is done.  This iteration counter is not the one that counts geometries, 
but rather the steps in evaluating the QCISD energy.  Is there a way to 
increase the maximum number of iterations in the QCISD evaluation?  I tried
to get around the problem by using QCISD=(conv=6), but g92 declared that
to be a syntax error.

My job deck looks like:
-----------------------------------------------------------------------
#QCISD 6-31G* opt=(ts,grad,calchffc)

NH-O (3A) transition state QCISD geometry opt.

0,3
X
O, 1, 1.0
H, 2, OH, 1, 90.0
N, 2, NO, 1, 90.0, 3, 0.0
      Variables:
 OH=1.36
 NO=2.499
-----------------------------------------------------------------------

Thanks in advance,

Joe Durant