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Modern quantum chemistry with [Open]Molcas

Francesco Aquilante 1 Jochen Autschbach 2 Alberto Baiardi 3 Stefano Battaglia 4 Veniamin Borin 5 Liviu Chibotaru 6 Irene Conti 7 Luca de Vico 8 Mickaël Delcey 9 Ignacio Fdez. Galván 10 Nicolas Ferré 11 Leon Freitag 12 Marco Garavelli 13 Xuejun Gong 14 Stefan Knecht 15 Ernst Larsson 16 Roland Lindh 17 Marcus Lundberg 9 Per Åke Malmqvist 18 Artur Nenov 13 Jesper Norell 19 Michael Odelius 20 Massimo Olivucci 21 Thomas Pedersen 22 Laura Pedraza-González 8 Quan Phung 23 Kristine Pierloot 24 Markus Reiher 15 Igor Schapiro 25 Javier Segarra-Martí 26 Francesco Segatta 27 Luis Seijo 28 Saumik Sen 5 Dumitru-Claudiu Sergentu 2 Christopher Stein 3 Liviu Ungur 29 Morgane Vacher 30 Alessio Valentini 31 Valera Veryazov 16
Abstract : [Open]Molcas is an ab initio electronic structure program providing 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.
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Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, et al.. Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩. ⟨hal-02814121⟩

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