I have an error in DMol3, "Small distance encountered in LST/QST interpolation" during a transition state search.
general parameters:
-GGA - BLYP
-DNP basis set
-LST/QST method for searching the transition state
I tried:
1. increasing smearing value (default is 0.005, I increased it to 0.05 which resulted in to a converged run however it yielded a negative activation energy)
2. increasing RMS convergence value ( also yielded a negative activation energy)
3. increasing max cycles (did nothing but prolong the wait )
All structures were fully geometry optimized before running a transition state search.
How can I fix this error? Is my error due to bad initial geometry and geometry optimization cannot fully optimize the structure?