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,  Marco Garavelli,  Xuejun Gong,  Stefan Knecht,  Ernst D. Larsson,  Roland Lindh,  Marcus Lundberg,  Per Åke Malmqvist,  Artur Nenov,  Jesper Norell,  Michael Odelius,  Massimo Olivucci,  Thomas B. Pedersen,  Laura Pedraza-González,  Quan M. Phung,  Kristine Pierloot,  Markus Reiher,  Igor Schapiro,  Javier Segarra-Martí,  Francesco Segatta,  Luis Seijo,  Saumik Sen,  Dumitru-Claudiu Sergentu,  Christopher J. Stein,  Liviu Ungur,  Morgane Vacher,  Alessio Valentini, and  Valera Veryazov

J. Chem. Phys. 152, 214117 (2020)

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.