Sunday, March 27, 2016

Reproducibility in density functional theory calculations of solids #chempaperaday 265

People probably won't like what I will say, but why is this a Science paper? For your information, I respect the work here in this paper. I just don't understand what makes it a Science worthy paper. I am someone who uses DFT all the time to the complexes I synthesize. They have hundreds of atoms, and at least two metal atoms (usually in unusual geometries and oxidation states). When one method or basis set doesn't work, you try another one; and it goes on... Anyway, maybe I am just too stupid to understand the science behind this paper.

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