Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Key Points

• To define and evaluate standard sets of supplementary diffuse and higher angular momentum polarization functions for the 6-31G and 6-311G Gaussian basis sets.
• Defined standard sets of supplementary diffuse s and p functions, multiple d polarization functions, and higher angular momentum f polarization functions for 6-31G and 6-311G basis sets.
• Applied the augmented basis sets to calculate the bond dissociation energy and hydrogenation energy of molecular nitrogen (N2).
• Inclusion of supplementary diffuse and multiple polarization functions substantially improves the accuracy of computed reaction energies for N2.
• Demonstrated that higher angular momentum polarization functions are critical for precise self-consistent molecular orbital calculations of chemical bonding.