GRRM Global Reaction Route Mapping
GRRM is the first computer program based on the SHS(ADD) algorithm for an automated exploration of chemical reaction pathways by utilizing energies obtained from solutions of HΨ＝EΨ. GRRM copes with long standing fundamental problems in chemistry by automated exploration of chemical reaction pathways.
For information on GRRM visit https://iqce.jp/GRRM/index_e.shtml
CP2K uses the general program interface of GRRM17. In order for the two codes to communicate correctly you need a Python script that can be downloaded from:
tools/grrm.txt · Last modified: 2021/07/15 12:48 by jhutter