Can Intel MKL make NWCHEM faster in fluorescence calculation?


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The input with a planar symmetry from QA test tce_uracil_creomact gives 5.15 and 5.49 eVs, respectively, uisng 6-31+G(d,p) by NWCHEM7.0.0. Pehaps the rechoice of active orbitals can improve the second one, because I arbitrarily choose them identical to those of the first one from the QA test.


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