Vasp TST Tools

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

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

  • 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.
  • DOS: site-projected DOS in Bader volumes.

Note to Users

The code on this site was written by several people who were in or associated with Hannes Jónsson's group. Development and maintenance are now being coordinated in Graeme Henkelman's group at UT Austin.

We have started a discussion forum to address issues related to the code and scripts.