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Webinar Series: Materials Studio 5.5

Investigating Optical Properties with Materials Studio 5.5

Accelrys’ George Fitzgerald explains how density functional theory (DFT) provides a widely used universal framework for calculating electronic properties. Materials Studio 5.5 extends this to optical spectra of molecules with the implementation of Time-Dependent DFT (TDDFT) in DMol3. The inherent speed of DMol3 makes it possible to predict optical spectra for molecules with even 100s of atoms in reasonable amount of CPU time. The webinar includes a brief overview of the TDDFT method with focus on the implementation in DMol3. Results for a variety of molecular systems were presented with a comparison of the various TDDFT approximations, results, and CPU requirements.

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