Saddle point search with Gaussian
- From: Krzysztof Radacki <krys.radacki -
at - ac.rwth-aachen.de>
- Organization: Inst.Inorg.Chem., RWTH Aachen, Germany
- Subject: Saddle point search with Gaussian
- 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
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e-mail: Krys.Radacki - at -
ac.RWTH-Aachen.DE ---
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