Method
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tsscds consists of the following six steps:
1. Optimization and frequency calculation of an initial structure
After selecting the MS of N atoms, the first step is the optimization
and frequency calculation of the initial structure at the
low-level (LL).Any molecular visualization software can be used to construct
an initial structure for the MS, which does not need to
lie at any of the minima of the MS.
2. Preparation of the ensemble of molecules for the CDSs
Using the 3N26 (or 3N25 if the MS is linear) vibrational normal
modes computed in the previous step, a microcanonical
or canonical ensemble of excited molecules is prepared. The
microcanonical normal mode sampling (NMS) of Hase
et al. has been implemented in the current version
