Pregled bibliografske jedinice broj: 153010
Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set
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 (međunarodna recenzija, članak, znanstveni)
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Naslov
Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set
Autori
Ljubić, Ivan ; Sabljić, Aleksandar
Izvornik
Chemical physics letters (0009-2614) 385
(2004);
214-219
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
multireference methods; ozone; CASPT2 method; geometry; force field; infinite basis
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
Uključenost u ostale bibliografske baze podataka::
- Chemical Abstracts
