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Journal Articles Journal of Chemical Physics Year : 2020

Modern quantum chemistry with [Open]Molcas

Jochen Autschbach
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  • PersonId : 947788
Nicolas Ferré
Marco Garavelli
Stefan Knecht
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  • PersonId : 952470
Marcus Lundberg
Massimo Olivucci
Quan Phung
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Markus Reiher
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  • PersonId : 933580
Igor Schapiro
Luis Seijo
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  • PersonId : 844190
Liviu Ungur
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  • PersonId : 931470


[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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Dates and versions

hal-02814121 , version 1 (06-06-2020)


Attribution - CC BY 4.0



Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, et al.. Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩. ⟨hal-02814121⟩
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