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how to know about stable structure Date: 2016/02/10 17:27 Name: sanjeev   <snarooka@yahoo.com> Dear all, Generally when we simulate any atomic cluster and if we dont find any imaginary frequency in its calculated vibrational spectrum, we consider it as stable structure. Openmx does not calculate vibrational frequencies, then how to know that the simulated structure will be a stable structure or a transition state? thanking in advance sanjeev

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Re: how to know about stable structure ( No.1 ) Date: 2016/03/15 13:35 Name: T.Ozaki Hi, An alternative way is to perform molecular dynamics simulations at a finite temperature. If the structure is in a transition state, you may observe a structural change. Also, if you optimize the structure by using the steepest decent method until reaching an almost convergent structure, and then switch to a quasi Newton type optimizer, the obtained structure is generally a stable structure rather than a transition state. Regards, TO

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