Nuclear-Electronic Orbital Subsystem Density Functional Theory

This repository contains the input files, output data, and analysis scripts used to obtain the results reported in: Nuclear-Electronic Orbital Subsystem Density Functional Theoryby Denis G. ArtiukhinarXiv: 10.48550/arXiv.2608.19834 The calculations were performed using a development version of Serenity containing the NEO-FDE implementation described in the paper. Contents:- structures/ Molecular structures used in the calculations.- PESs/ Calculations of one-dimensional potential energy surfaces of water dimers with different assignments of quantum protons.- large_scale_calcs Large-scale calculations of water clusters of increasing size.- polarization One-dimensional density plots illustrating nuclear density polarization effects.The NEO-sDFT implementation used for generating these results will become available as part of an upcoming public Serenity release.