https://www.selleckchem.com/products/gsk-j1.html
A novel energy decomposition analysis scheme, named DFTB-EDA, is proposed based on the density functional based tight-binding method (DFTB/TD-DFT, which is a semi-empirical quantum mechanical method based on Kohn-Sham-DFT for large-scale calculations. In DFTB-EDA, the total interaction energy is divided into three terms frozen density, polarization, and dispersion. Owing to the small cost of DFTB/TD-DFTB, DFTB-EDA is capable of analyzing intermolecular interactions in large molecular systems containing several thousand atoms with high
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