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#|   Code Description   |#
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Author: John Stoppelman

Simple demonstration of the Molecule Psi4 input/ouput reader 
and input writer.

psi4_grad contains a calculation output with two gradient jobs.
The Psi4 output reader can read output files with multiple jobs,
but they should generally be the of the same type (i.e. all 
energy or gradient calculations.) The get_p4out.py file located
in the directory shows how to read in the output and then write 
a qdata.txt file.

The psi4_opt directory contains the output from a Psi4 geometry
optimization. The "mk_qdata.py" file shows how to read in the 
geometry optimization output, write out a xyz file with all the 
structures from the optimization, change Psi4 calculation settings 
and run a new type of calculation on the final structure from the 
geometry optimization. 
