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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 G. Delcey, Ignacio Fdez. Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D. Larsson, Roland H. Lindh, Marcus Lundberg, Per‐Åke Malmqvist, Artur Nenov, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas Bondo Pedersen, Laura Pedraza‐González, Quan Manh Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra‐Martí

📖 The Journal of Chemical Physics → 📅 2020-06-05 🔗 DOI: 10.1063/5.0004835

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📄 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.

ℹ️ Publication Details

Journal: The Journal of Chemical Physics
Published: 2020-06-05
DOI: 10.1063/5.0004835
OpenAlex: W3033513062
Access: ✓ Open Access

📄 Abstract

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