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Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

✍ Scribed by Andrzej J. Sadlej

Book ID: 105082767
Publisher: Springer
Year: 1991
Tongue: English
Weight: 927 KB
Volume: 79
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01127101

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📜 SIMILAR VOLUMES

Medium-size polarized basis sets for hig

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

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Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation

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## 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,

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Reduced-size polarized basis sets for ca

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✍ 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