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Up: Using Q-Chem for Windows
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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
C. David Sherrill