Abstract
A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-ray Scattering spectra of molecules in gas-phase. Working equations are reported for both linear (i.e., equation-of-motion) and nonlinear parametrizations of the coupled-cluster wave function response. A simple scheme to compute nonresonant X-ray Emission Spectra is also proposed. Illustrative results are presented for water.
| Original language | English |
|---|---|
| Journal | Journal of Chemical Theory and Computation |
| Volume | 15 |
| Issue number | 1 |
| Pages (from-to) | 520-528 |
| Number of pages | 9 |
| ISSN | 1549-9618 |
| DOIs | |
| Publication status | Published - 2019 |