## Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans

journal contribution

posted on 26.01.2018, 16:03 by Philipp N. PlessowThis work explores how constrained
linear combinations of bond
lengths can be used to optimize transition states in periodic structures.
Scanning of constrained coordinates is a standard approach for molecular
codes with localized basis functions, where a full set of internal
coordinates is used for optimization. Common plane wave-codes for
periodic boundary conditions almost exlusively rely on Cartesian coordinates.
An implementation of constrained linear combinations of bond lengths
with Cartesian coordinates is described. Along with an optimization
of the value of the constrained coordinate toward the transition states,
this allows transition optimization within a single calculation. The
approach is suitable for transition states that can be well described
in terms of broken and formed bonds. In particular, the implementation
is shown to be effective and efficient in the optimization of transition
states in zeolite-catalyzed reactions, which have high relevance in
industrial processes.