Concepedia

Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method

Takahito Nakajima, Hiroshi Nakatsuji

Chemical Physics Letters · 1997 · 68 citations · 20 references

DOI

Concepts

References

20

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

, , +15

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

Forces in Molecules

Richard P. Feynman · Physical Review · 1939 · 3.8K citations · Full text

, , +15

On the evaluation of analytic energy derivatives for correlated wave functions

Nicholas C. Handy, Henry F. Schaefer · The Journal of Chemical Physics · 1984 · 893 citations

, , +12