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A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012 | Contributor(s):: Ravindra L Shinde
We have performed systematic large-scale all-electron correlated calculations on boron clustersBn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus-ter were considered, and their geometries were optimized at the coupled-cluster singles doubles(CCSD)...