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Hi CCLers:
I have a question about the
negative frequency in the frequency calculation.
For larger or complicate molecule,
the geometry optimization usually can not reach the minimum point,
but the saddle point with some negative and small vibration
frequencies. To adapt and try to reoptimize the molecule wastes
CPU.
Is there any geometry optimization algorithm which
can follow the negative frequency and reach the minimum point
automatically?
any comment is welcome! Thanks!
Gavin
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