Removing minima and transition states from the database

From CUC3
Revision as of 01:05, 24 October 2008 by import>Mp466
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

Sometimes it is necessary to remove certain stationary points from the database files. Deleting the files by hand will damage the numbering schemes within the pathsample databases. Identify the stationary database number from the pathsample output and put in the pathdata file. 

 REMOVESP  <index>

--mp466 02:05, 24 October 2008 (BST)

Retrieved from "http://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=Removing_minima_and_transition_states_from_the_database&oldid=3444"