The Method Panel
The Method panel specifies the quantum mechanical method to be used in a calculation. The default method is a ground state, closed shell Hartree-Fock calculation using the 3-21G basis set. This panel is illustrated below.
The Method Panel
The fields in the
line specify the following items:The
item on the second menu from the left—the theoretical method menu—can be used to specify a method other than those available via the menu(s). Place the desired method keyword in the text area that appears.The
menus allow the selection of the basis set to be used in the calculation. Polarization functions and diffuse functions may be added to the basis set, using the corresponding menus in this line. Select the item at the bottom of the basis set menu to select a basis set other than those that can be constructed via the controls in this area. You may enter any basis set keyword in the name field.
Entering a Custom Basis Set Keyword
The
and fields specify the molecule’s charge and spin multiplicity. GaussView will select values for these fields based on the molecular structure. They may be modified as needed.See here for a list of equivalent G16 Keywords for Gaussian Calc. Setup selections.