MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
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| Titel: | MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments |
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| Autoren: | Delcey, Mickaël G. |
| Weitere Verfasser: | Lund University, Faculty of Science, Department of Chemistry, Physical and theoretical chemistry, Computational Chemistry, Lunds universitet, Naturvetenskapliga fakulteten, Kemiska institutionen, Enheten för fysikalisk och teoretisk kemi, Beräkningskemi, Originator |
| Quelle: | Wiley Interdisciplinary Reviews: Computational Molecular Science. 13(6) |
| Schlagwörter: | Natural Sciences, Chemical Sciences, Theoretical Chemistry (including Computational Chemistry), Naturvetenskap, Kemi, Teoretisk kemi (Här ingår: Beräkningskemi) |
| Beschreibung: | 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. |
| Zugangs-URL: | https://doi.org/10.1002/wcms.1675 |
| Datenbank: | SwePub |
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Nájsť tento článok vo Web of Science | Abstract: | 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. |
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| ISSN: | 17590876 17590884 |
| DOI: | 10.1002/wcms.1675 |