Essays about: "damped response theory"

Found 1 essay containing the words damped response theory.

  1. 1. X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory

    University essay from Institutionen för fysik, kemi och biologi

    Author : Thomas Fransson; [2011]
    Keywords : NEXAFS; coupled cluster; damped response theory; molecular properties; computational physics; theoretical chemistry; X-ray absorption spectroscopy;

    Abstract : A novel method by which to calculate the near edge X-rayabsorption fine structure region of the X-ray absorption spectrum has been derived and implemented. By means of damped coupled cluster theory at coupled cluster levels CCS, CC2, CCSD and CCSDR(3), the spectra of neon and methane have been investigated. READ MORE