3 Q-Chem Inputs

3.6 Q-Chem Output File

(May 16, 2021)

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

  • 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)

  • Energy and DIIS error for each SCF iteration

  • Results of any post-SCF calculation that is requested

  • Results of any excited-state calculation that is requested

  • 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.