| Literature DB >> 32505150 |
Francesco Aquilante1, Jochen Autschbach2, Alberto Baiardi3, Stefano Battaglia4, Veniamin A Borin5, Liviu F Chibotaru6, Irene Conti7, Luca De Vico8, Mickaël Delcey9, Ignacio Fdez Galván4, Nicolas Ferré10, Leon Freitag3, Marco Garavelli7, Xuejun Gong11, Stefan Knecht3, Ernst D Larsson12, Roland Lindh4, Marcus Lundberg9, Per Åke Malmqvist12, Artur Nenov7, Jesper Norell13, Michael Odelius13, Massimo Olivucci8, Thomas B Pedersen14, Laura Pedraza-González8, Quan M Phung15, Kristine Pierloot6, Markus Reiher3, Igor Schapiro5, Javier Segarra-Martí16, Francesco Segatta7, Luis Seijo17, Saumik Sen5, Dumitru-Claudiu Sergentu2, Christopher J Stein3, Liviu Ungur11, Morgane Vacher18, Alessio Valentini19, Valera Veryazov12.
Abstract
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.Year: 2020 PMID： 32505150 DOI： 10.1063/5.0004835
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488