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ParaSurf Surface-Generation Program

ParaSurf Surface-Generation Program. ParaSurf Surface- Generation Program. Tim Clark Computer-Chemie-Centrum Friedrich-Alexander-Universität Erlangen-Nürnberg. radial grid. . CoG. Shrink-Wrap Isodensity Surface. Density interpolation. Triangulation.

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ParaSurf Surface-Generation Program

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  1. ParaSurf Surface-Generation Program ParaSurf Surface- Generation Program Tim Clark Computer-Chemie-Centrum Friedrich-Alexander-Universität Erlangen-Nürnberg

  2. radial grid  CoG Shrink-Wrap Isodensity Surface Density interpolation

  3. Triangulation • Search for triangles with a large area • Divide the sides in the centre • Divide neighbouring triangles

  4. Small molecule

  5. Large molecule 14 seconds (1.7 GHz Xeon)

  6. Progress • Generate and triangulate isodensity surface • Calculate local ionisation energy, local electron affinity • Fit spherical harmonics • Calculate MEP • Calculate local polarisabilty done done code finished, being integrated code finished, being integrated code finished OUTPUT FORMAT ?

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