List of works - Mickaël G Delcey

<scp>MultiPsi</scp>: A python‐driven <scp>MCSCF</scp> program for photochemistry and spectroscopy simulations on modern <scp>HPC</scp> environments

scientific article published in 2023

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

scientific article published in 2014

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

scientific article published on 21 June 2016

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

scientific article published in May 2014

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

scientific article published in July 2015

Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy

scientific article published in 2022

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

scientific article published on 01 March 2010

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

scientific article published on 11 November 2011

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical

scientific article published on 14 January 2013

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

scientific article published on 27 October 2015

Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

scientific article published on 02 April 2019

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

scientific article published on 01 July 2020

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering.

scientific article published on 19 July 2016

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

scientific article published on 13 March 2015

Parallelization of a multiconfigurational perturbation theory

scientific article published on 7 June 2013

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

scientific article published on 01 September 2014

Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation

scientific article

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

scientific article published on 8 January 2016

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