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

Journal of Computational Chemistry - Tập 11 Số 10 - Trang 1206-1216 - 1990
R. C. Binning1,2, Larry A. Curtiss3
1Department of Chemistry, University of Puerto Rico, Rio Piedras, Puerto Rico 00931–3346
2Faculty Research Participant at Argonne National Laboratory.
3Chemical Technology Division/Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439–4837

Tóm tắt

AbstractThe (14s11p5d) primitive basis set of Dunning for the third‐row main group atoms Ga‐Kr has been contracted [6s4p1d]. 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 [6s4p1d] 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 [6s4p1d] contraction to [9s6p2d] for higher level evergy calculations is also presented.

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Thông tin
Thông tin xuất bản

Journal of Computational Chemistry

Tập 11 Số 10

1206-1216

Thông tin tác giả