

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 predefined 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
predefined basis sets to be edited (see
Customizing predefined 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).
 