Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning
Simulations of photochemical reaction dynamics have been a challenge to the theoretical
chemistry community for some time. In an effort to determine the predictive character of …
chemistry community for some time. In an effort to determine the predictive character of …
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
Coupled cluster theory is one of the most accurate electronic structure methods for
predicting ground and excited state chemistry. However, the presence of numerical artifacts …
predicting ground and excited state chemistry. However, the presence of numerical artifacts …