论文信息 - Gaussian basis sets for the fifth row elements, Mo‐Cd, and the sixth row elements W‐RN

Gaussian basis sets for the fifth row elements, Mo‐Cd, and the sixth row elements W‐RN

Gaussian basis sets, consisting of 17 s‐type, 12 p‐type, and 8 d‐type functions, for the fifth row elements, MoCd, and 19 s‐type, 14 p‐type (16 p‐type), 10 d‐type and 5 f‐type functions for the sixth row elements, WRn, are presented. The basis sets are of double zeta quality, and are optimized to .002 a.u. in the energy. The energies are compared with D.Z. STO basis sets.

Odd Gropen | O. Gropen

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