Gamess input creation window


            Here input section for Gamess/Firefly jobs are generated from the current molecule. The $DATA, $ECP sections are generated when one chooses one of the pre-defined basis sets (in "Available basis sets" list). The checklist "Current basis set" allows separate basis sets for different atom types to be specified: when one chooses new basis set in "Available basis sets" list, only checked atom types are affected. If "Multiselection" checkbox is checked, one can choose a combination of several basis sets (for example, to use diffuse/polarization basis sets).  

             Sometimes the molecule is symmetrical, but Chemcraft doesn't know that, and it generate input files for C1 symmetry. To avoid this, apply the point group via"Edit/Set point group/"menu items (even if this applying does not change any atomic coordinates) before using this window.

            The button "Customize basis sets" allows the collection of pre-defined basis sets to be edited (see Customizing pre-defined basis sets). The button "Add gaussian" allows custom gaussian functions to be added to the current basis set. It opens a dialog window where one can choose the type of gaussian function and values of exponents and contraction coefficients in the format "exponent/coefficient" (if only one digit is specified, contraction coefficient is assigned to 1.0).