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Compact contracted basis sets for third-row atoms: Ga–Kr

✍ Scribed by R. C. Binning Jr.; L. A. Curtiss

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
856 KB
Volume
11
Category
Article
ISSN
0192-8651

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✦ Synopsis

The (14sllp5d) primitive basis set of Dunning for the third-row main group atoms Ga-Kr has been contracted [6s4pld]. The core functions have been relatively highly contracted while those which represent the valence region have been left uncontracted to maintain flexibility. Calculations with the [GsQld] contraction are reported for a variety of molecules involving third-row atoms. This basis set is found to satisfactorily reproduce experimental properties such as geometric configurations, dipole moments, and vibrational frequencies for a range of molecules. Comparisons are made with the performance of the uncontracted basis set. Polarization functions for the contracted basis set are reported and performance of the basis set with and without polarization functions is examined. A relaxation of the [6s4pld] contraction to [9s6p2d] for higher level evergy calculations is also presented.

📜 SIMILAR VOLUMES

6-31G* basis set for third-row atoms
6-31G* basis set for third-row atoms
✍ Vitaly A. Rassolov; Mark A. Ratner; John A. Pople; Paul C. Redfern; Larry A. Cur 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB

## Abstract Medium basis sets based upon contractions of Gaussian primitives are developed for the third‐row elements Ga through Kr. The basis functions generalize the 6‐31G and 6‐31G\* sets commonly used for atoms up to Ar. A reexamination of the 6‐31G\* basis set for K and Ca developed earlier le