NMR on maltose anomers

[Tobias Kraemer]

Hi all,


After trying around for a while, I still have some problems with running 
some NMR calculations. I want to reproduce some results from a paper 
on NMR chemical shifts in maltose anomers, and I am using this as a test 
case / practice. However, I don't even get beyond the SCF at the
moment, because some error related to Cholesky decomposition occurs. Could 
somebody have a look at the input/output please (attached)
and give some guidance? At this stage I am a bit confused about what would 
be an appropriate / robust input for NMR calculations. I am quite
sure that I might be missing something here or that some keywords are wrong 
in this context. I am running CP2K version 2.6  

Thanks you very much for you input.


Best

Tobias



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