activity
20172026
most citedA Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

241 citations · 752 across the 28 of their papers we have counts for

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Showing 2025Show all

2 papers · 1 filter

physics.chem-ph2025

A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry

Luca Melega, Tommaso Nottoli, Jürgen Gauss +1

We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repu…

physics.chem-ph2025★ 23 cited

The QUEST Database of Highly-Accurate Excitation Energies

Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel +2

We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes…