Looking at TsBase.java, I can see that there is a limit of 51 in some arrays harking back to the TS Fortran code on which VStar's DCDFT etc is based. The example Simone reported generates 52 harmonics. It should be possible to lift this limit.
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Looking at TsBase.java, I can see that there is a limit of 51 in some arrays harking back to the TS Fortran code on which VStar's DCDFT etc is based. The example Simone reported generates 52 harmonics. It should be possible to lift this limit.