Modern quantum chemistry with [Open]Molcas

• Published in: The Journal of chemical physics Vol. 152; no. 21
• Main Authors: Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 07.06.2020; American Institute of Physics (AIP)
• Subjects: CASPT2 versus density functional theory; Chemical Sciences; Chemistry; Computational methods; Computer software; Density functional theory; Density matrix renormalization group; Electronic structure; Excitation energies; Fysikalisk kemi; Fysikalisk kemi (Här ingår: Yt- och kolloidkemi); INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kemi; Magnetic properties; Molecular dynamics; Natural Sciences; Naturvetenskap; or physical chemistry; Physical Chemistry; Physical Chemistry (including Surface- and Colloid Chemistry); Physics; Potential energy surfaces; Quantum chemistry; Quantum mechanical/molecular mechanical calculations; Theoretical and; Wave functions; X-ray absorption spectroscopy; Density matrix renormalization group; Computational methods; Excitation energies; Quantum chemistry; Computer software; Quantum mechanical/molecular mechanical calculations; Potential energy surfaces; Molecular dynamics; CASPT2 versus density functional theory; X-ray absorption spectroscopy
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/5.0004835

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.