Part of LOM

This blog is part of web activities of the Laboratory of Organic Materials (LOM) of the Institute of Solid State Physics of the University of Latvia.

Wednesday, December 28, 2016

Optimization with CalcAll not converged

Usually the scripts I use simply go to the next job step with Opt=CalcAll. Now, if THAT hasn't converged, it seems to be a serious trouble. I am far too lazy to change the initial geometry (although this is quite probable to help), so I try the following possibilities:
  • Opt=(CalcAll,NoRaman,MaxStep=2) (size of initial step taken by optimization algorithm; size of further steps is determined by the program as usual)
  • Opt=(CalcAll,NoRaman,RFO) (alternative algorithm)
  • Opt=(CalcAll,NoRaman,Cartesian) (optimization in Cartesian coordinates instead of redundant internals – works VERY rarely!)
  • Integral=UltraFineGrid (for meta functionals might help; also, makes sense because by default in G09 and G16 the grid used for CPHF/CPKS, which in involved in calculating the harmonic frequencies, is two steps behind the grid used for the density proper). If You do not want to repeat all other calculations with the better grid, this new one can be a better starting structure for calculation with G09 default FineGrid. (for CPKS, it's the Coarse). This problem is eliminated in G16, where the UltraFineGrid is the default (with SG1 for CPKS).
  • Also, Acc2E=11 if the CPKS problems are the culprit.
  • Sometimes switching from one algorithm to another in subsequent calculations may help.
  • With no other options, one have to use input file from different calculation method, different solvent or different ionization state.

First three options are easily implementable into Your scripts.

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