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Transition State Tools for VASP
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This is not the official VASP web page. Designed to simulate the properties of systems at the atomic scale, `VASP (Vienna Ab-initio Simulation Package)`_ is a software package created, distributed, and maintained by the Hafner Research Group at the University of Vienna.
Vasp TST Tools
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This page contains source code and scripts for finding saddle points and evaluating transition state theory (TST) rate constants with VASP.
Three saddle point finding methods and a couple other tools have been implemented to work with the VASP code. These methods are the
- :ref:`Nudged Elastic Band `: method for finding reaction pathways between two stable states.
- :ref:`Dimer `: method for finding reaction pathways when only one state is known.
- :ref:`Lanczos `: provides an alternative way to find the lowest mode and find saddle points.
- :ref:`Optimizers `: provides an alternative way to find the lowest mode and find saddle points.
- :ref:`Dynamical Matrix `: uses finite difference to find normal modes and reaction prefactors.
Note to Users
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The code on this site was written by several people who were in or associated with the `Jónsson group`_. Development and maintenance are now being coordinated in the `Henkelman group`_ at UT Austin.
We have a `discussion forum`_ to address issues related to the code and scripts.
.. _VASP (Vienna Ab-initio Simulation Package): http://www.vasp.at
.. _Henkelman group: http://henkelmanlab.org
.. _Jónsson group: http://www.hi.is/~hj/indexE.html
.. _discussion forum: http://theory.cm.utexas.edu/forum