B01 - Multicomponent Local Correlation Methods for PCET

In this project we aim to combine the advantages of local correlation methods with multicomponent approaches, providing a computationally efficient and accurate quantum chemical ansatz for the study of PCET energetics. In conventional electronic structure methods, protons are treated as point charges, strictly localised and uncoupled from electron movement. Depending on the systems and processes under study, this can prove to be a harsh approximation which, if corrected a posteriori, can prove not only inaccurate but also costly. The NEO framework provides an alternative solution, enabling the representation of protons as fermionic wave functions together with the electrons.