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MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments

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Bibliographic Details
Title: MultiPsi: A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Authors: Delcey, Mickaël G.
Contributors: 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
Source: Wiley Interdisciplinary Reviews: Computational Molecular Science. 13(6)
Subject Terms: Natural Sciences, Chemical Sciences, Theoretical Chemistry (including Computational Chemistry), Naturvetenskap, Kemi, Teoretisk kemi (Här ingår: Beräkningskemi)
Description: 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.
Access URL: https://doi.org/10.1002/wcms.1675
Database: SwePub
Description
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.
ISSN:17590876
17590884
DOI:10.1002/wcms.1675