Concepedia

On incorporation of atomic correlation in transition-metal molecular calculations: NiH

Stephen P. Walch, Charles W. Bauschlicher

Chemical Physics Letters · 1982 · 38 citations · 9 references

DOI

Concepts

References

9

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

Arthur J. H. Wachters · The Journal of Chemical Physics · 1970 · 3.4K citations

, , +13

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

P. Jeffrey Hay · The Journal of Chemical Physics · 1977 · 2K citations

, , +14

Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

J. P. Desclaux · Atomic Data and Nuclear Data Tables · 1973 · 1.4K citations

, , +6

Polarization CI wavefunctions: the valence states of the NH radical

P. Jeffrey Hay, Thom H. Dunning · The Journal of Chemical Physics · 1976 · 136 citations

, , +17

Valence correlation in the <i>s</i>2<i>d</i> <i>n</i>, <i>s</i> <i>d</i> <i>n</i>+1, and <i>d</i> <i>n</i>+2 states of the first-row transition metal atoms

Beatrice H. Botch, Thom H. Dunning, J. Harrison · The Journal of Chemical Physics · 1981 · 118 citations

, , +17