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Yasuhiro Ikabata, Takeshi Sato and Hiromi Nakai Self-consistent field treatment and analytical energy gradient of local response dispersion method International Journal of Quantum Chemistry 113

Version of Record online: 29 MAR 2012 | DOI: 10.1002/qua.24092

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The local response dispersion (LRD) is a DFT method that can accurately estimate dispersion coefficients based on the electron density and its gradient alone. This allows conventional exchange-correlation functionals to be used on the calculations. Yet the LRD energy was added to the total energy as a perturbation, namely, post-self-consistent field (SCF) approach. This article describes the extension of the LRD method to fully SCF treatment.

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