Authors: Giovanni Li Manni | Ignacio Fdez. Galván | Ali Alavi | Flavia Aleotti | Francesco Aquilante | Jochen Autschbach | Davide Avagliano | Alberto Baiardi | Jie Bao | Stefano Battaglia | Letitia Birnoschi | Alejandro Blanco-González | Sergey I. Bokarev | Ria Broer | Roberto Cacciari | Paul B. Calio | Rebecca K. Carlson | Rafael C. Couto | Luis Cerdán | Liviu F. Chibotaru | Nicolas F. Chilton | Jonathan R. Church | Irene Conti | Sonia Coriani | Juliana Cuéllar-Zuquin | Razan E. Daoud | Nike Dattani | Piero Decleva | Coen de Graaf | Mickaël G. Delcey | Luca De Vico | Werner Dobrautz | Sijia S. Dong | Rulin Feng | Nicolas Ferré | Michael Filatov | Laura Gagliardi | Marco Garavelli | Leticia González | Yafu Guan | Meiyuan Guo | Matthew R. Hennefarth | Matthew R. Hermes | Chad E. Hoyer | Miquel Huix‐Rotllant | Vishal Kumar Jaiswal | Andy Kaiser | Danil Kaliakin | Marjan Khamesian | Daniel S. King | Vladislav Kochetov | Marek Krośnicki | Arpit Arun Kumaar | Ernst D. Larsson | Susi Lehtola | Marie-Bernadette Lepetit | Hans Lischka | Pablo López Ríos | Marcus Lundberg | Dongxia Ma | Sebastian Mai | Philipp Marquetand | Isabella C. D. Merritt | Francesco Montorsi | Maximilian Mörchen | Artur Nenov | Nguyen Vu Ha Anh | Yoshio Nishimoto | Meagan S. Oakley | Massimo Olivucci | Markus Oppel | D. D. La Padula | Riddhish Pandharkar | Quan Manh Phung | Felix Plasser | Gerardo Raggi | Elisa Rebolini | Markus Reiher | Ivan Rivalta | Daniel Roca‐Sanjuán | Thies Romig | Arta Anushirwan Safari | Aitor Sánchez-Mansilla | Andrew M. Sand | Igor Schapiro | Thais R. Scott | Javier Segarra‐Martí | Francesco Segatta | Dumitru‐Claudiu Sergentu | Prachi Sharma | Ron Shepard | Yinan Shu | Jakob K. Staab | Tjerk P. Straatsma | Lasse Kragh Sørensen | Bruno Nunes Cabral Tenorio | Donald G. Truhlar | Liviu Ungur | Morgane Vacher | Valera Veryazov
Source: ChemRxiv (preprint, 2023-02-14)
Field: Materials Science — Materials Chemistry

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via interfaces with other packages. These community developments span a wide range of topics in computational chemistry, and are presented in thematic sections associated with electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report represents a useful summary of these developments, and it offers a solid overview of the chemical phenomena and processes that OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations. Computer science ; Focus (optics) ; Electronic structure ; Software ; Computational science ; Chemistry ; Nanotechnology ; Data science ; Computational chemistry ; Physics ; Materials science ; Programming language Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Catalysis and Oxidation Reactions