QCISD and G92
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