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of the hour:
Reinhard Maurer
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Three saddle point finding methods and a couple other tools have been implemented to work with the VASP code. These methods are the
Nudged Elastic Band: method for finding reaction pathways between two stable states.
Dimer: method for finding reaction pathways when only one state is known.
Lanczos: provides an alternative way to find the lowest mode and find saddle points.
Dynamical Matrix: uses finite difference to find normal modes and reaction prefactors.
Bader: analysis of charge density grids to find charges and dipole moments of atoms in molecules.
http://theory.cm.utexas.edu/vtsttools/
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