https://www.selleckchem.com/products/GDC-0449.html
A seminumerical algorithm capable of performing large-scale (time-dependent) density functional theory (TD-DFT) calculations to extract excitation energies and other ground-state and excited-state properties is outlined. The algorithm uses seminumerical integral techniques for evaluating Coulomb and exchange parts for a set of density matrices as occurring in standard TD-DFT or similar methods for the evaluation of vibrational frequencies. A suitable optimized de-aliasing procedure is introduced. The latter does not depend on further a
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