Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. KrishnanDepartment of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213J. Stephen BinkleyDepartment of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213Rolf SeegerDepartment of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213John A. PopleDepartment of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
1980en
ABI
Аннотация
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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