chkchk

The chkchk utility displays the route and title sections from a checkpoint file, and indicates other information that is present within it. It is useful for determining the contents of random checkpoint files whose purpose has been forgotten and whose names are non-descriptive. It takes the name of the checkpoint file as its argument. Here is an example of its use:

$ chkchk important
 Checkpoint file important.chk:
 Title: Optimization and frequencies for pentaprismane
 Route: #T BECKE3LYP/6-31+G(D,P) OPT FREQ POP=FULL
 Atomic coordinates present.
 SCF restart data present.
 This file appears to be from the middle of a restartable job.
 Internal force constants may be present.

The -p option may be used to print additional information from the checkpoint file, including the molecular coordinates, the basis set in Gen format, and the molecular orbitals in the correct format for Guess=Cards.

Last updated on: 9 Jun 2009