Ignacio Fdez. Galván

<scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson et al. · Journal of Computational Chemistry · 2015 · 1.4K citations · Full text

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Software Maintenance, Engineering, Software Engineering +23

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi et al. · The Journal of Chemical Physics · 2020 · 482 citations · Full text

Magnetic Properties, Chemical Applications, Engineering +9

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 286 citations · Full text

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

Ignacio Fdez. Galván, Mickaël G. Delcey, Thomas Bondo Pedersen et al. · Journal of Chemical Theory and Computation · 2016 · 167 citations · Full text

Numerical Analysis, Density-fitted Two-electron Integrals, Engineering +16