Provided below are examples of Q-Chem input files to run ground state, HF single point energy calculations.
Example 4.2 Example Q-Chem input for a single point energy calculation on water. Note that the declaration of the single point $rem variable is redundant because it is the same as the Q-Chem default.
$molecule 0 1 O H1 O oh H2 O oh H1 hoh oh = 1.2 hoh = 120.0 $end $rem JOBTYPE sp Single Point energy METHOD hf Hartree-Fock BASIS sto-3g Basis set $end
Example 4.3 UHF/6-311G calculation on the Li atom. Note that correlation and the job type were not indicated because Q-Chem defaults automatically to no correlation and single point energies. Note also that, since the number of and electron differ, MOs default to an unrestricted formalism.
$molecule 0,2 Li $end $rem METHOD HF Hartree-Fock BASIS 6-311G Basis set $end
Example 4.4 ROHF/6-311G calculation on the Lithium atom.
$molecule 0,2 3 $end $rem METHOD hf Hartree-Fock UNRESTRICTED false Restricted MOs BASIS 6-311G Basis set $end