pyscf.extras.mbd package

Submodules

pyscf.extras.mbd.mbd module

Many-Body van der Waals Interactions

Refs:

Phys. Rev. Lett. 108, 236402

pyscf.extras.mbd.mbd.get_freq_grid(n, L=0.6)[source]
pyscf.extras.mbd.mbd.get_omega(C6, alpha_0)[source]
pyscf.extras.mbd.mbd.mbd_rsscs(atoms, volumes, beta, ngrid=15)[source]

pyscf.extras.mbd.vdw_param module

Module contents