Subject: Saddle point search with Gaussian

From: Krzysztof Radacki <[email-masked]>
Date: Mon, 22 Jun 1998 14:44:07 +0000

Dear CCL'ers,
I tried to find TS between two minima with Gaussian 94.  All standard
ways like
OPT=TS  or QST2  or QST3 failed.  When I did 'manual' search for
changing one
angle which realy differs both structure - opening of 3-membered ring
(it means
OPT=Z-MATRIX and then in variables deklaration: a1=90.0 S 10 0.01) I
found value
for witch energii was the highest. FREQ calculations shows for this
structure
two negative frequencies. When I started for the same input
OPT=(saddle=2)
I became in log-file:
"Optimization stopped.
  -- Wrong number of Negative eigenvalues: Desiered=  2  Actual=  0
  -- Flag reset to prevent archiving."

So my question: What are this eigenvalues? I've expected after
IR-calculation,
that I should be near saddle point or minima. And second: Is there any
other
way to find TS or saddle point?

thanks in advance

       Krzys Radacki
 _________________________----------------------------------------------------
 -------------------------   e-mail:       [email-masked]  ---
 -----------------------------------------------------------------------------