Gdvh01 pgi 725

List of Known Problems in ONIOM (gdvh01_pgi_725)

Conical Intersection Optimizations with CAS

Forces are not calculated unless the low level method is also CAS. Caused by missing links in overlay 7. Solution is to convert route to non-standard route with testrt and add these links maually. See tutorial for further information.

modelmodesonly Keyword

This only selects 3 out of 6 model modes in methyl formaldehyde test system. Determines fraction of atom motion in model system compared to whole system and if this is greater than 50% for a two layer calculation (33% for a 3 layer calculation) then identifies mode as belonging to model but this does not account for translations of atoms in model.

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