Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set
作者： Ivan Ljubić , Aleksandar Sabljić
DOI: 10.1016/J.CPLETT.2003.12.099
关键词: Force constant 、 Extrapolation 、 Geometry 、 Active space 、 Basis set 、 Wavenumber 、 Ground state 、 Mathematics 、 Quadratic equation 、 Force field (chemistry)
摘要: Abstract An efficient procedure, based on the CASPT2 method using Dunning’s correlation-consistent bases and extrapolation to limit of infinite basis, is proposed for studying difficult multiconfigurational species. The procedure evaluated by calculating ground state geometry, harmonic wavenumbers quadratic cubic force constants ozone. best results are obtained with full-outer-valence (12,9) active space from weighted core-valence basis sets. quality these results, only modest computational resources, comparable computationally far more demanding treatments.
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