MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Delcey, Mickaël G. LU
(2023)
In Wiley Interdisciplinary Reviews: Computational Molecular Science
13(6).
- 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... (More)
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.
(Less)
- author
- Delcey, Mickaël G.
LU
- organization
- publishing date
- 2023
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- electronic structure theory, high-performance computing (HPC), MCSCF, response theory
- in
- Wiley Interdisciplinary Reviews: Computational Molecular Science
- volume
- 13
- issue
- 6
- publisher
- Wiley-Blackwell
- external identifiers
-
- scopus:85161409356
- ISSN
- 1759-0876
- DOI
- 10.1002/wcms.1675
- language
- English
- LU publication?
- yes
- id
- ab816722-3b26-43e6-893d-62e547026fe1
- date added to LUP
- 2023-08-16 16:29:20
- date last changed
- 2024-01-09 15:46:52
@article{ab816722-3b26-43e6-893d-62e547026fe1,
abstract = {{<p>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.</p>}},
author = {{Delcey, Mickaël G.}},
issn = {{1759-0876}},
keywords = {{electronic structure theory; high-performance computing (HPC); MCSCF; response theory}},
language = {{eng}},
number = {{6}},
publisher = {{Wiley-Blackwell}},
series = {{Wiley Interdisciplinary Reviews: Computational Molecular Science}},
title = {{MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments}},
url = {{http://dx.doi.org/10.1002/wcms.1675}},
doi = {{10.1002/wcms.1675}},
volume = {{13}},
year = {{2023}},
}