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Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

✍ Scribed by Angelika Baranowska; Magdalena Siedlecka; Andrzej J. Sadlej


Book ID
105886160
Publisher
Springer
Year
2007
Tongue
English
Weight
273 KB
Volume
118
Category
Article
ISSN
1432-2234

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Reduced-size polarized basis sets for ca
✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 105 KB πŸ‘ 1 views

## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments,

Reduced-size polarized basis sets for ca
✍ Roma E. Oakes; Steven E. J. Bell; Zuzana Benkova; Andrzej J. Sadlej πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 92 KB πŸ‘ 1 views

## Abstract The accuracies of the calculated vibrational frequencies and Raman intensities given by two new, highly compact Pol‐type basis sets, Z2PolX and Z3PolX, have been determined and compared to the 6‐31G(d), PolX, and aug‐cc‐pVTZ basis sets. Calculation of accurate Raman intensities has prev