SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics
作者： Angela K. Wilson , Thom H. Dunning
DOI: 10.1063/1.1624591
关键词: Function (mathematics) 、 Atomic physics 、 Basis (linear algebra) 、 Limit (mathematics) 、 Harmonic 、 Structure (category theory) 、 Basis set 、 Convergence (routing) 、 Physics 、 Correlation 、 Molecular physics
摘要: The total energies, atomization molecular structures, and harmonic vibrational frequencies of SO2 have been determined using the newly revised correlation consistent basis sets, cc-pV(n+d)Z, with n=2–5. impact additional tight d functions on as well convergence these quantities to complete set (CBS) limit is examined. Overall, sets result in faster CBS limit. effect function particularly dramatic for lower level, double zeta triple zeta, sets.
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