Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set (CROSBI ID 106601)
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Ljubić, Ivan ; Sabljić, Aleksandar
engleski
Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set
An efficient procedure, based on the CASPT2 method using Dunning's correlation consistent bases and extrapolation to the limit of infinite basis, is proposed for studying difficult multiconfigurational species. The procedure is evaluated by calculating the ground state geometry, harmonic wavenumbers and quadratic and cubic force constants of ozone. The best results are obtained with the full outer valence (12, 9) active space and extrapolation from the Dunning's weighted core-valence basis sets. The quality of these results, obtained using only modest computational resources, is comparable to computationally far more demanding treatments.
multireference methods; ozone; CASPT2 method; geometry; force field; infinite basis
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