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. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000420242Publication status
publishedExternal links
Journal / series
The Journal of Chemical PhysicsVolume
Pages / Article No.
Publisher
American Institute of PhysicsOrganisational unit
03736 - Reiher, Markus / Reiher, Markus
Funding
182400 - Exhaustive First-Principles Exploration of Chemical Reaction Networks for Catalysis Design (SNF)
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