Concepedia

Time-dependent density functional theory study of absorption spectra of metallocenes

Yong L. Li, Lei Han, Ye Mei, John Z. H. Zhang

Chemical Physics Letters · 2009 · 52 citations · 32 references

DOI

Concepts

References

32

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

, , +9

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · The Journal of Chemical Physics · 1992 · 9.6K citations

, , +11