Tags: ab initio

Papers (1-1 of 1)

  1. 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)...