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3.6 Q-Chem Output File

3.6.1 Overview

(September 23, 2025)

When Q-Chem is invoked using

  # qchem infile outfile

the output file outfile contains a variety of information, depending on the type of job(s), but in general consists of the following.

  • •

    Q-Chem citation

  • •

    User input (for record-keeping purposes)

  • •

    Molecular geometry in Cartesian coordinates

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    Molecular point group, nuclear repulsion energy, number of α- and β-spin electrons

  • •

    Basis set information (number of functions, shells and function pairs)

  • •

    SCF details (method, guess, and convergence procedure)

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    Energy and DIIS error for each SCF iteration

  • •

    Results of any post-SCF calculation that is requested

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    Results of any excited-state calculation that is requested

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    Molecular orbital symmetries and energies

  • •

    Wave function analysis

  • •

    Message signaling successful job completion

Note:  If outfile above already exists when the job is started, then the existing file is overwritten with the results of the new calculation.