Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems
Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials
Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries