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Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

✍ Scribed by Hay, P. Jeffrey

Book ID
120551640
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
883 KB
Volume
66
Category
Article
ISSN
0021-9606

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Gaussian basis sets for molecular calcul
Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms
✍ Hay, P. Jeffrey πŸ“‚ Article πŸ“… 1977 πŸ› American Institute of Physics 🌐 English βš– 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dnβˆ’2, 4s3dnβˆ’1, and 3dn configurations of transitionβˆ’metal atoms. When compared to accurate Hartree–Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo