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Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms

✍ Scribed by Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell

Book ID
105885818
Publisher
Springer
Year
2005
Tongue
English
Weight
164 KB
Volume
113
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Reduced-size polarized basis sets for ca
Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation
✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB 👁 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
Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra
✍ Roma E. Oakes; Steven E. J. Bell; Zuzana Benkova; Andrzej J. Sadlej 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB 👁 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