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* Contains empirical parameters relevant for nonbonded interactions
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#ifndef _psi_include_masses_h
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#define _psi_include_masses_h
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#define LAST_VDW_RADII_GRIMME_INDEX (54)
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* van der Waals radii (Angstrom) from atomic ROHF/TZV computations
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* used in the revised DFT-D method, B97-D
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* S. Grimme, J. Comput. Chem. 27, 1787-1799 (2006)
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double vdw_radii_grimme[] =
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2.000, /* Default element or ghost */
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#define LAST_VDW_C6_GRIMME_INDEX (54)
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* van der Waals C_6 parameters (in J nm^6 mol^-1)
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* obtained for the revised DFT-D method, B97-D
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* S. Grimme, J. Comput. Chem. 27, 1787-1799 (2006)
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double vdw_C6_grimme[] =
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0.00, /* Default element or ghost */
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#endif /* header guard */