2 papers
physics.chem-ph2024
Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
Tingting Zhao, James H. Thorpe, Devin A. Matthews
Obtaining sub-chemical accuracy (1 kJ mol) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. T…
physics.chem-ph2024
Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
Tingting Zhao, Devin A. Matthews
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical…