Journal of Chemical Physics, Vol.105, No.8, 2972-2977, 1996
Time-Dependent Coupled-Cluster Approach to Multimode Vibronic Dynamics
The time-dependent coupled cluster method is used to calculate the dynamics on coupled surfaces. The time-dependent self-consistent-held solution of the initial doorway state is used as the reference state. Autocorrelation functions and spectra of two model systems are presented. It is found that the spurious recurrences in the self-consistent-field autocorrelation functions are eliminated in the coupled cluster approach and the spectral features are correctly reproduced at T = T-1 + T-2 level of approximation.
Keywords:POTENTIAL-ENERGY SURFACES;SPIN-BOSON MODEL;EXCITED-STATE DYNAMICS;WAVE-PACKET DYNAMICS;NON-RADIATIVE DECAY;POLYATOMIC-MOLECULES;CONICAL INTERSECTION;VIBRATIONAL DYNAMICS;CLASSICAL ANALOG;QUANTUM DYNAMICS