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

• DOI: 10.1021/acs.jctc.3c00182
• Publication Date: 2023-05-22T16:21:36Z
• Authors: Giovanni Li Manni; Ignacio Fdez. Galván; Ali Alavi; Flavia Aleotti; Francesco Aquilante; Jochen Autschbach; Davide Avagliano; Alberto Baiardi; Jie J. Bao; Stefano Battaglia; Letitia Birnoschi; Alejandro Blanco-...; Sergey I. Bokarev; Ria Broer; Roberto Cacciari; Paul B. Calio; Rebecca K. Carlson; Rafael Carvalho C...; Luis Cerdán; Liviu F. Chibotaru; Nicholas F. Chilton; Jonathan Richard ...; Irene Conti; Sonia Coriani; Juliana Cuéllar-Z...; 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(G...; Laura Gagliardi; Marco Garavelli; Leticia González; Yafu Guan; Meiyuan Guo; Matthew R. Hennef...; Matthew R. Hermes; Chad E. Hoyer; Miquel Huix-Rotllant; Vishal Kumar Jaiswal; Andy Kaiser; Danil S. Kaliakin; Marjan Khamesian; Daniel S. King; Vladislav Kochetov; Marek Krośnicki; Arpit Arun Kumaar; Ernst D. Larsson; Susi Lehtola; Marie-Bernadette ...; Hans Lischka; Pablo López Ríos; Marcus Lundberg; Dongxia Ma; Sebastian Mai; Philipp Marquetand; Isabella C. D. Me...; Francesco Montorsi; Maximilian Mörchen; Artur Nenov; Vu Ha Anh Nguyen; Yoshio Nishimoto; Meagan S. Oakley; Massimo Olivucci; Markus Oppel; Daniele Padula; Riddhish Pandharkar; Quan Manh Phung; Felix Plasser; Gerardo Raggi; Elisa Rebolini; Markus Reiher; Ivan Rivalta; Daniel Roca-Sanjuán; Thies Romig; Arta Anushirwan S...; Aitor Sánchez-Man...; Andrew M. Sand; Igor Schapiro; Thais R. Scott; Javier Segarra-Martí; Francesco Segatta; Dumitru-Claudiu S...; Prachi Sharma; Ron Shepard; Yinan Shu; Jakob K. Staab; Tjerk P. Straatsma; Lasse Kragh Sørensen; Bruno Nunes Cabra...; Donald G. Truhlar; Liviu Ungur; Morgane Vacher; Valera Veryazov; Torben Arne Voß; Oskar Weser; Dihua Wu; Xuchun Yang; David Yarkony; Chen Zhou; J. Patrick Zobel; Roland Lindh
• Keywords: Hamiltonians; Wave function; 104022 Theoretical chemistry; Interfaces; 103036 Theoretische Physik; 540; Quantum mechanics; Chemical calculations; 102009 Computer simulation; 103036 Theoretical physics; 104022 Theoretische Chemie; Teoretisk kemi; [CHIM] Chemical Sciences; [CHIM]Chemical Sciences; Theoretical Chemistry; Quantum Chemistry, Software development, Chemical calculations; 102009 Computersimulation

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.