Navigation :

PCMVdWRadii

A - B - C - D - E - F - G - H - I - K - L - M - N - O - P - Q - R - S - T - U - V - W - X

PCMVdWRadii

Section Hamiltonian::PCM
Type integer
Default pcm_vdw_optimized

This variable selects which van der Waals radius will be used to generate the solvent cavity.

Options:

pcm_vdw_optimized:
Use the van der Waals radius optimized by Stefan Grimme in J. Comput. Chem. 27: 1787-1799, 2006, except for C, N and O, reported in J. Chem. Phys. 120, 3893 (2004).
pcm_vdw_species:
The vdW radii are set from the share/pseudopotentials/elements file. These values are obtained from Alvarez S., Dalton Trans., 2013, 42, 8617-8636. Values can be changed in the Species block.

Source information