Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
- 1 January 1980
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (1) , 650-654
- https://doi.org/10.1063/1.438955
Abstract
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.Keywords
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