The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Francesco Aquilante, Mickael Delcey, Luca De Vico, Meiyuan Guo, Vu Nguyen, Valera Veryazov, Chen Zhou, Roland Lindh, et al.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations. © 2023 The Authors. Published by American Chemical Society.
Originalspråkengelska
Sidor (från-till)6933–6991
Antal sidor58
TidskriftJournal of Chemical Theory and Computation
Volym19
Nummer20
Tidigt onlinedatum2023
DOI
StatusPublished - 2023

Ämnesklassifikation (UKÄ)

  • Teoretisk kemi

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