QM/Me

The QM/Me periodic embedding scheme is a QM/MM technique for surface-adsorbate systems. See: J. Meyer and K. Reuter, Angew. Chem. Int. Ed. 2014, 53, 4721-4724.

Currently we only support CP2K for QM and GULP for MM. Just similar to standard QM/MM calculations, QM/Me is specified via the QMMM() class with the scheme='qm/me' keyword option:

my_frag = Fragment(coords=...)

my_qm = CP2K(...)

my_mm = GULP(...)

indices_adsorbate = ...

my_qmmm = QMMM(frag=...,
               qm_region=...,
               qm=my_qm,
               mm=my_mm,
               scheme='qm/me',
               coupling=...,
               adsorbate=indices_adsorbate,
               surface='ab',
               ...)

QM/MM options for QM/Me

adsorbate

(default: []) A list of atom indices of the adsorbate in the fragment

surface

(default: '') Surface of interest: allowed values are 'ab', 'ac', or 'bc'