Wednesday, November 14, 2012

Test Molecules and 3-D Electron Orbitals (Image 8)

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11/14/2012 11:11 AM EST

Structures of seven test molecules calculated by a direct self-consistent-field algorithm

Structures of seven test molecules calculated by a direct self-consistent-field algorithm rewritten to run on a computer's graphical processing unit (GPU). The numbers indicate how much faster the GPU-run algorithm calculates the structure of molecules in comparison to a molecular design program ...

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