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66.1 Output

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

molpro-output.xsd

can be found in the main MOLPRO source or installation tree in the directory lib/schema. The principal elements of marked-up output are

jobstep
The results from one job step.
molecule
A container for data on a single molecule.
cml:molecule
Molecular geometry in the Chemical Markup Language (CML) format.
property
A computed property, for example an energy or dipole moment.
table
The output of MOLPRO's TABLE command in XHTML format.
basisSet
A self-contained description of the orbital basis set.
orbitals
A set of orbitals.
vibrations
Harmonic normal vibrational modes.
variables
MOLPRO's internal variables.
platform
Information about the computing system on which a job was run.
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.

molpro-output is understood by several post-processing programs, including Jmol (http://www.jmol.org) and its derivative molproView (http://www.molpro.net/molproView).


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molpro@molpro.net 2018-06-21