Concerns on the current level of theory
...
other functionals/ basis sets to test?
wB97X-D3
Is MP2/heavy-aug-cc-pVTZ reasonable for reference? (too expensive?)
A wall time for a single gradient calculation of FGG114: 273110 seconds (~ 3 days )
...
other functionals/ basis sets to test?
wB97X-D3
Is MP2/heavy-aug-cc-pVTZ reasonable for reference? (too expensive?)
A wall time for a single gradient calculation of FGG114: 273110 seconds (~ 3 days )