MOLPRO produces an output file that is in XML format with
appropriate mark-up for all important results. This file, which has a
.xml suffix, is normally
filtered into a plain-text file (.out suffix) with all of the
mark-up removed, for more convenient browsing.
The XML file conforms strictly to a well-defined schema, and the the
schema definition file
can be found
in the main MOLPRO source or installation tree in the directory
The principal elements of marked-up output are
Not all of these elements are produced by default in the regular job
transcript .xml file; some of them can result from using the
PUT,XML to make a separate dump file.
- The results from one job step.
- A container for data on a single molecule.
- Molecular geometry in the Chemical Markup Language (CML) format.
- A computed property, for example an energy or dipole moment.
- The output of MOLPRO's TABLE command in XHTML format.
- A self-contained description of the orbital basis set.
- A set of orbitals.
- Harmonic normal vibrational modes.
- MOLPRO's internal variables.
- Information about the computing system on which a job was run.
molpro-output is understood by several post-processing
and its derivative