DFTD3¶
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Description |
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Exercises the various DFT-D corrections, both through python directly and through c++ all dft values updated to new BraggSlater radii |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii |
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Exercises the various DFT-D corrections, both through python directly and through c++ |