B3LYP bulk relaxation exits at first SCF
cjohns... at qub.ac.uk
Wed Nov 30 12:52:32 CET 2016
Unfortunately HF is very heavy on memory and scales badly becuase you must
store the results of the electron-repulsion integrals.
A nice option in CP2K is to use the Auxiliary Density Matrix Method (ADMM)
which is an approximation that will reduce the number
of integrals by removing the "less important" ones. Care must be taken to
set it up, but it can make some large calculations feasible.
Manuel Guidon, Jürg Hutter, and Joost VandeVondele
Journal of Chemical Theory and Computation *2010* *6* (8), 2348-2364
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