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Basis Set Tool

Screen shot of Basis Set Tool

The Basis Set Tool enables you to choose from over 240 predefined Gaussian basis sets or create new ones for use in ab initio electronic structure calculations within ECCE. For a given a chemical structure, this tool provides a list of available basis sets and can store or export these functions in the format required by the electronic structure code being used.

The basis set tool can be used without a chemical system being defined in the builder by inputting the chemical formula or selecting chemical elements from a graphical periodic table. The list of basis sets will be automatically updated as elements are selected. Standard set types include

Summaries and more detailed information are available in ECCE for each basis set, allowing you to select the optimum ones for your calculations.

To learn more, see ECCE Help: Basis Set Tool.