The importance of nonadiabatic dynamics simulations for understanding a variety of processes in excited electronic states — ranging from photoisomerization or photodegradation to luminescence — has long been recognized. In this project, we will enhance the utility and broaden the applicability of wave function overlap (WFO) methods in nonadiabatic dynamics simulations and deliver a user-friendly package to automate essential labor-intensive tasks. WFOs are the most direct, quantitative measure of changes in electronic wave functions and are used throughout nonadiabatic dynamics research, from the initial tasks of method selection and sampling initial conditions to large-scale simulations and result analysis and interpretation.However, current WFO-based methods are effective only for systems with minor geometric distortions or short simulation times. This limitation significantly reduces their usefulness in real-world applications involving large and flexible molecules, where more indirect measures for comparing wave functions need to be employed. The project addresses this challenge by investigating four topics:(i) Implementation of an orbital transformation method that minimizes basis set movement effects while preserving orbital deformation information.(ii) Development of an integrated WFO-based package for excited state simulations.(iii) Benchmarking and database creation.(iv) Application to excited state processes to demonstrate the method's capability in tackling complex reactions.By achieving these goals, the project aims to significantly impact the field of nonadiabatic dynamics by making previously challenging tasks more accessible.