Real-time coupled-cluster water-dimer core-hole dynamics data

This dataset contains compact time-domain and time-frequency data supporting a real-time CCSD analysis of O 1s core-hole dynamics in the water dimer. The archive includes complex core-hole Green’s-function signals G(t), scalar overlap decompositions O(t), O_1(t), O_2(t), and O_3(t), site-resolved orbital-activity STFT data, component-area summary tables, and minimal plotting scripts. The systems include a 6-31++G** donor O–H stretching series, aug-cc-pVDZ equilibrium and stretched-geometry basis checks, and an O–O intermolecular-separation control scan. This archive contains the compact data used for the paper figures and quantitative summaries.