Kohn-Sham matrix in Hybrid.

Albert de J. thealbe... at gmail.com
Thu Jan 19 12:18:43 CET 2017


I made the test without ADMM, and indeed the problem originate from the use 
of ADMM. However not using ADMM is very time expensive... Is there a way to 
extract the ADMM corrected KS matrix ? Or better, directly get its 
eigenvalues or the PDOS/MO contributions on each basis orbital (instead on 
each atomic orbital) while using OT ? 

Thanks !
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