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Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set (CROSBI ID 106601)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Ljubić, Ivan ; Sabljić, Aleksandar Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set // Chemical physics letters, 385 (2004), 214-219-x

Podaci o odgovornosti

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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Podaci o izdanju

385

2004.

214-219-x

objavljeno

0009-2614

Povezanost rada

Kemija

Indeksiranost