2 Installation, Customization, and Execution

2.10 Testing and Exploring Q-Chem

(June 30, 2021)

Q-Chem is shipped with a small number of test jobs which are located in the $QC/samples directory. If you wish to test your version of Q-Chem, run the test jobs in the samples directory and compare the output files with the reference files (suffixed .out) of the same name.

These test jobs are not an exhaustive quality control test (a small subset of the test suite used at Q-Chem, Inc.), but they should all run correctly on your platform. If any fault is identified in these, or any output files created by your version, do not hesitate to contact customer service immediately.

These jobs are also an excellent way to begin learning about Q-Chem’s text-based input and output formats in detail. In many cases you can use these inputs as starting points for building your own input files, if you wish to avoid reading the rest of this manual!

Please check the Q-Chem web page (www.q-chem.com) and the README files in the $QC/bin directory for updated information.