Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

Details Dynamical dimer method for the determination of transition states with ab initio molecular dynamics Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

2007-10-08

arxiv.org/abs/0710.1578v2

Physics

Computational Physics

The final modified version will be published in JCP. After it is published, it will be found at http://jcp.aip.org/

Scientific paper

10.1063/1.2826338

A dynamical formulation of the dimer method for the determination of
transition states is presented. The method is suited for ab-initio molecular
dynamics using the fictitious Lagrangian formulation. The method has been
applied to the con-rotatory ring opening of chloro-cyclo-butadiene, an example,
where the application of the drag method is problematic.

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