We want to ONIOM calculation in gaussian16.
However, gaussian doesn't work.
What should we do?
Atom 15 layer R linked to atom 85 is also bonded to atom 161 in layer M
bad because scale factors are defaulted or not 1.
Atom 27 layer R linked to atom 75 is also bonded to atom 172 in layer M
bad because scale factors are defaulted or not 1.
Atom 35 layer R linked to atom 179 is also bonded to atom 100 in layer M
bad because scale factors are defaulted or not 1.
Atom 39 layer R linked to atom 180 is also bonded to atom 101 in layer M
bad because scale factors are defaulted or not 1.
Atom 45 layer R linked to atom 185 is also bonded to atom 104 in layer M
bad because scale factors are defaulted or not 1.
Atom 49 layer R linked to atom 186 is also bonded to atom 105 in layer M
bad because scale factors are defaulted or not 1.
Atom 56 layer R linked to atom 100 is also bonded to atom 75 in layer M
bad because scale factors are defaulted or not 1.
Atom 57 layer R linked to atom 101 is also bonded to atom 75 in layer M
bad because scale factors are defaulted or not 1.
Atom 60 layer R linked to atom 100 is also bonded to atom 80 in layer M
bad because scale factors are defaulted or not 1.
Atom 60 layer R linked to atom 100 is also bonded to atom 104 in layer M
bad because scale factors are defaulted or not 1.
Atom 61 layer R linked to atom 101 is also bonded to atom 80 in layer M
bad because scale factors are defaulted or not 1.
Atom 61 layer R linked to atom 101 is also bonded to atom 105 in layer M
bad because scale factors are defaulted or not 1.
Atom 64 layer R linked to atom 104 is also bonded to atom 85 in layer M
bad because scale factors are defaulted or not 1.
Atom 65 layer R linked to atom 105 is also bonded to atom 85 in layer M
bad because scale factors are defaulted or not 1.
Atoms are bonded to more than one atom in an inner layer and have non-unit
scale factors. Correct the layer boundaries, connectivity, or scale factors.
Terminating because of bad ONIOM partitioning.
By the way, just start with a smaller system for your oniom two layer input (just to check the working). Check for tutorials. Also, check the above mentioned specific atoms and their bonded atoms. Moreover, check every link atom you have specified.
My suggestion is to reorder the atoms. All the high layer (DFT) atoms should be placed first, followed by the specific link atoms, then the low layer (MM/UFF) atoms. This may solve your issue.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms