I was curious about the use case of setting
OPT_COORDINATES: BOTH. Does this mean that it tries to work in internal to be faster but if it encounters an error, e.g. I used to see a torsion angle issue in older versions, it switches to cartesian to finish the calculation or does it have a different behaviour?
Any clarification would be greatly appreciated.
All the best
I’m pretty sure it just uses both. That means many coordinates are redundant, but we can still use them.
@AlexanderH would know for sure.
"opt_coordinates": "both" uses a full set of (3N-5/6) or more internal coordinates and 3N Cartesian coordinates. The combination has been found useful by some for molecules with many floppy modes. Currently, setting
'dynamic_level': 1 will allow for switching from internals to cartesians automatically during an optimization. As a disclaimer this will also allow
step_type and trust region options to be changed, during the optimization, differently than in the default RFO algorithm.
This topic was automatically closed 60 days after the last reply. New replies are no longer allowed.