mkteci

Syntax: mkteci file1.eci ...
 where file1.eci etc. is a list of T-dependent eci files obtained with
 the clusterexpand command, e.g. 
 clusterexpand fvib    in the case of vibrational free energy or
 clusterexpand felec   in the case of electronic free energy.
Usually the file list is: fvib.eci felec.eci
                          ^vibrational ^electronic free energy


avdw@alum.mit.edu Sat, Jun 21, 2025 12:31:12 AM