Density Functional Theory Features

  • Over 200 density functionals including the Minnesota and B97 families;

  • Analytic gradients and frequencies for LSDA, GGA, meta-GGA, hybrid, and range-separated hybrid functionals;

  • Atom-atom empirical and non-local correlation treatment of dispersion;

  • Analytic TD-DFT excitation energies, gradients, and frequencies for most functionals as well as well as spin-flip and reduced scaling variants;

  • Analytic gradients and frequencies for TD-DFT and C-PCM for hybrid functionals;

  • Double-hybrid functionals available with RI integrals to improve performance;

  • Analytic frequencies for pure functionals with RI and analytic gradients for hybrids with RI;

  • Industry-leading parallel performance in ERI and XC evaluation;

  • GPU acceleration via BrianQC.

DFT Parallel Performance

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