Introduces time-dependent configuration weights via Slater-determinant expansion of TD-CC wavefunctions to interpret dynamics and assign linear absorption peaks, demonstrated on HF, H2O, NH3, CH4 at TD-CCSD level with EOM-CCSD validation.
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Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
Introduces time-dependent configuration weights via Slater-determinant expansion of TD-CC wavefunctions to interpret dynamics and assign linear absorption peaks, demonstrated on HF, H2O, NH3, CH4 at TD-CCSD level with EOM-CCSD validation.