Editing IDM-IRC (section)

== DESCRIPTION ==

Effective algorithm for ''transition state search (&rarr;IDM)'' and subsequent ''path sampling (&rarr;IRC)'' was implemented into VASP by Dr. Tom&aacute;&scaron; Bu&#269;ko ([http://www.cms.tuwien.ac.at/cms/person/33/ 1]/[http://www.fns.uniba.sk/index.php?id=2391 2]) in 2010.

Using the corresponding VASP binary ("<TT>module load vasp/5.2.11</TT>" or later version), the '''improved dimer method (IDM)''' (<TT>IBRION=44</TT>) and '''intrinsic reaction coordinate (IRC)''' search (<TT>IBRION=40</TT>) become available.

Manual page for the IDM method has already appeared in the official VASP manual: '''http://cms.mpi.univie.ac.at/vasp/vasp/Improved_dimer_method.html''' in March 2011 and contains a nice [http://cms.mpi.univie.ac.at/vasp/vasp/Practical_example.html example] added. The IRC manual is, however, still missing there. Here, in the following, the manual based on older text for both methods, supplied by the developer, is presented.

'''Note''': The implementation of Dimer Method by Univ.Texas within their VTST tools is different, it is not the "improved" version and uses  different setup.