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Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2

Isabelle Baraille, C. Larrieu, Alain Dargelos, Max Chaillet

Chemical Physics · 2001 · 43 citations · 19 references

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19

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

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

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Infrared and Raman Spectra of Polyatomic Molecules.

G. Herzberg, Bryce Crawford · The Journal of Physical Chemistry · 1946 · 3.3K citations

, , +16

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Ernest R. Davidson · Journal of Computational Physics · 1975 · 2.5K citations

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Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions

B. Huron, Jean‐Paul Malrieu, P. Rancurel · The Journal of Chemical Physics · 1973 · 1.3K citations

, , +15