Steven Vancoillie

<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

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Vicenta Saurí, Luis Serrano‐Andrés, Abdul Rehaman Moughal Shahi et al. · Journal of Chemical Theory and Computation · 2010 · 203 citations

Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory

Kristine Pierloot, Steven Vancoillie · The Journal of Chemical Physics · 2006 · 189 citations

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Steven Vancoillie, Hailiang Zhao, Mariusz Radoń et al. · Journal of Chemical Theory and Computation · 2010 · 163 citations · Full text

Engineering, Proton-coupled Electron Transfer, Magnetic Resonance +24