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MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology. Division of Computational Chemistry, Department of Chemistry, Lund University, Lund, Sweden.ORCID iD: 0000-0001-9883-3569
2023 (English)In: WIREs Computational Molecular Science, ISSN 1759-0876, E-ISSN 1759-0884, Vol. 13, no 6, article id e1675Article in journal (Refereed) Published
Abstract [en]

We present MultiPsi, an open-source MCSCF program for the calculation of ground and excited states properties of strongly correlated systems. The program currently implements a general MCSCF code with excited states available using either state-averaging or linear response. It is written in a highly modular fashion using Python/C++ which makes it well suited as a development platform, enabling easy prototyping of novel methods, and as a teaching tool using interactive notebooks. The code is also very efficient and designed for modern high-performance computing environments using hybrid OpenMP/MPI parallelization. This efficiency is demonstrated with the calculation of the CASSCF energy and linear response of a molecule with more than 700 atoms as well as a fully optimized conventional CI calculation on more than 400 billion determinants. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy.

Place, publisher, year, edition, pages
Wiley , 2023. Vol. 13, no 6, article id e1675
Keywords [en]
electronic structure theory, high-performance computing (HPC), MCSCF, response theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-349636DOI: 10.1002/wcms.1675ISI: 001000192600001Scopus ID: 2-s2.0-85161409356OAI: oai:DiVA.org:kth-349636DiVA, id: diva2:1881183
Note

QC 20240702

Available from: 2024-07-02 Created: 2024-07-02 Last updated: 2024-09-04Bibliographically approved

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Delcey, Mickael G

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