TCE - DIIS
Clicked A Few Times
11:16:30 AM PST - Fri, Mar 9th 2018
Dear all,

I ran into convergence difficulties when doing coupled-cluster calculations.

I have a question, related to the DIIS behavior in the TCE module. The parameter 
diis n
in the tce input section sets the DIIS update frequency. However, it seems also to set the DIIS size, which is quite unfavorable when one uses smaller numbers. My question: Is it somehow possible to set the DIIS size and the DIIS update frequency independently?

Thanks a lot!
Christopher


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