Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals
β 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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π SIMILAR VOLUMES
## 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 soβcalled polarized basis sets without any major deterioration of the computed data for molecular dipole moments,
## Abstract The accuracies of the calculated vibrational frequencies and Raman intensities given by two new, highly compact Polβtype basis sets, Z2PolX and Z3PolX, have been determined and compared to the 6β31G(d), PolX, and augβccβpVTZ basis sets. Calculation of accurate Raman intensities has prev