198 citations · 743 across the 48 of their papers we have counts for
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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…
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer +3
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Interme…
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…