articleThe Journal of Chemical PhysicsJun 5, 2020HYBRID OA

Modern quantum chemistry with [Open]Molcas

FAFrancesco AquilanteJAJochen AutschbachABAlberto BaiardiSBStefano BattagliaVAVeniamin A. Borin

École Polytechnique Fédérale de Lausanne · University at Buffalo, State University of New York · +25 more institutions

PubMed
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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.

Citation impact

499
total citations
FWCI
40.74
Percentile
100%
References
204
Citations per year

Authors

39

Topics & keywords

Topics
Keywords
  • Density matrix renormalization group
  • Ab initio
  • Code (set theory)
  • Density functional theory
  • Wave function
  • Implementation
  • Computer science
  • Electronic structure
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