Computational chemistry study demonstrates accurate molecular structures and energies using the 6-311G** basis set, suggesting improved performance in correlated electron calculations.
A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.
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Krishnan et al. (1980) studied this question.