10 QA tests failed using downloaded binaries


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Hi Grigory, Mike

The ZORA implementation is not broken. Please try the 6.1 version. A number of new enhancements have been implemented in the current release. Small differences in the final ZORA energies are fine.

For ZORA calculations I recommend using the following:
set dft:tol_rho 1d-30
set int:cando_txs f
set dft:job_grid_acc 1d-20

relativistic
 zora on
zora:cutoff 1d-30
end

Best,
-Niri
niri.govind@pnnl.gov