Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces

Abstract

Numerical studies are presented to asses the validity of the approach.

Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level

“…There are other early attempts [26][27][28] on constructing coupledcluster-like parameterizations for the time-independent vibrational problem. Following these early works, Durga-Prasad and coworkers [29][30][31] have developed what can be denoted 31 boson CC theory. Durga-Prasad and co-workers have described time-dependent extensions as well.…”

A coupled cluster framework for electrons and phonons

“…Our tool will be coupled cluster (CC) theory which has long formed the basis of some of the most accurate calculations of molecular electronic structure [27][28][29][30][31][32] . CC theory has also been extended to treat the electronic structure of periodic systems [33][34][35][36][37][38] and the vibrational structure of molecules including anharmonicity [39][40][41][42][43][44][45][46][47][48] . In the spirit of this work, Monkhorst has suggested a "molecular coupled cluster" method 49 which seeks to use CC theory for coupled electrons and nuclei in molecules when the Born-Oppenheimer approximation breaks down.…”

A coupled cluster framework for electrons and phonons

“…Our tool will be coupled cluster (CC) theory which has long formed the basis of some of the most accurate calculations of molecular electronic structure [27][28][29][30][31][32] . CC theory has also been extended to treat the electronic structure of periodic systems [33][34][35][36][37][38] and the vibrational structure of molecules including anharmonicity [39][40][41][42][43][44][45][46][47][48] . In the spirit of this work, Monkhorst has suggested a "molecular coupled cluster" method 49 which seeks to use CC theory for coupled electrons and nuclei in molecules when the Born-Oppenheimer approximation breaks down.…”