24 citations · 36 across the 3 of their papers we have counts for
3 papers
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
Anna Kristina Schnack-Petersen, Torsha Moitra, Sarai Dery Folkestad +1
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles…
Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals
Anna Kristina Schnack-Petersen, Henrik Koch, Sonia Coriani +1
We present an efficient implementation of ground and excited state CCSD gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition, like density-fi…