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Next: Obtaining Vibrational Frequencies and Up: Using Q-Chem for Windows Previous: Optimizing a Geometry

Single-Point Energies

If your molecule has the desired geometry and a level of theory has been set up, you may perform a single-point calculation by selecting QChem Single Point under the Compute menu. Q-Chem will keep the geometry fixed where it is and simply obtain the energy (and orbital energies) and a few other molecular properties. The Hartree-Fock (or DFT) total electronic energy and the orbital energies will be printed out in the scfman section of the output. MP2 energies are printed later in the output if MP2 is specified; they are labeled ``MP2 total energy.''

C. David Sherrill