Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, Liviu F. Chibotaru, Irene Conti, Luca De Vico, Mickaël Delcey, Ignacio Fdez. Galván, Nicolas Ferré, Leon Freitag (+27 others)
2020 Journal of Chemical Physics  
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
doi:10.1063/5.0004835 pmid:32505150 fatcat:wusdvjinubgq3pa6hkuvuksffu