Substitute "POpt=(Saddle=1)" for
"opt=(ts,noeigentest,maxcycle=100)", then
it will not stop because the wrong number of Negaative eigenvalues, if the
optimization does not converge, you probably should try some better initial
guesses of the geometry or add "calcfc" in the opt keyword.
Yan
On 1 Jul 2004, Carsten Detering wrote:
Hi all,
I would like to optimize a complex involving a bifurcated hydrogen
bond between three nitrogen atoms (trimethylamine and triazen) to a
saddle point (which I know exists from previous Mopac calculations).
Taking this header line in the input file
B3LYP/6-31g* POpt=(Saddle=1) nosymmetry test
the optimization finishes with an error
optimization stopped
--wrong number of Negative eigenvalues: Desired= 1 Actual= 2
--Flag reset to prevent archiving
Then I get, at the bottom, the typical proverb that you see only when
a
calculation has successfully finished, and then
Could anybody make some suggestions how to fix this?
Thanks a lot in advance,
Carsten
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