TS optimization

5 years 6 months ago #635 by pradeep

TS optimization was created by pradeep

What is the keyword in the input file for transition state optimization?

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5 years 6 months ago #638 by kallay

Replied by kallay on topic TS optimization

Unfortunately, it is currently not implemented.

Best regards,
Mihaly Kallay

The following user(s) said Thank You: pradeep

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4 years 11 months ago #705 by houqq

Replied by houqq on topic TS optimization

Hi,

I suggest you could use a eXternal OPTimizer which called xopt: github.com/hokru/xopt

This xopt can do a TS optimization by any other QC code.

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