Modern quantum chemistry with [Open]Molcas
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Date
2020-06-07
Publication Type
Journal Article
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yes
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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.
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published
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Book title
Journal / series
Volume
152 (21)
Pages / Article No.
214117
Publisher
American Institute of Physics
Event
Edition / version
Methods
Software
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Date collected
Date created
Subject
Organisational unit
03736 - Reiher, Markus / Reiher, Markus
Notes
Funding
182400 - Exhaustive First-Principles Exploration of Chemical Reaction Networks for Catalysis Design (SNF)