Density-Functional Theory with TeraChem
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Added: 1 year ago
From: GPUChem
Views: 1,733
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  • I'm impressed by the sheer speed of the single point, but could you maybe do an optimization? Or demonstrate your code's abilities with MP2?

    scannerfish 1 year ago

  • @scannerfish

    Optimization can be done, see petachem.com for details.

    MP2 is not yet available.

    GPUChem 1 year ago

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