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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).
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