The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Journal article, 2023
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.
Author
Giovanni Li Manni
Max Planck Society
Ignacio Fdez. Galván
Uppsala University
Ali Alavi
University of Cambridge
Max Planck Society
Flavia Aleotti
University of Bologna
Francesco Aquilante
Swiss Federal Institute of Technology in Lausanne (EPFL)
Jochen Autschbach
SUNY Buffalo
Davide Avagliano
University of Bologna
Alberto Baiardi
Swiss Federal Institute of Technology in Zürich (ETH)
Jie J. Bao
University of Minnesota
Stefano Battaglia
Uppsala University
Letitia Birnoschi
Faculty of Science and Engineering
Alejandro Blanco-González
Bowling Green State University
Sergey I. Bokarev
University of Rostock
Technical University of Munich
Ria Broer
University of Groningen
Roberto Cacciari
University of Siena
Paul B. Calio
Department of Chemistry, The University of Chicago
Rebecca K. Carlson
University of Minnesota
Rafael Carvalho Couto
Royal Institute of Technology (KTH)
Luis Cerdán
CSIC - Instituto de Óptica Daza de Valdés; (IO-CSIC)
Universitat de Valencia
Liviu F. Chibotaru
KU Leuven
Nicholas F. Chilton
Faculty of Science and Engineering
Jonathan Richard Church
The Hebrew University Of Jerusalem
Irene Conti
University of Bologna
Sonia Coriani
Technical University of Denmark (DTU)
Juliana Cuéllar-Zuquin
Universitat de Valencia
Razan E. Daoud
University of Siena
Nike Dattani
HPQC Labs
Piero Decleva
University of Trieste
Coen de Graaf
Catalan Institution for Research and Advanced Studies
Rovira i Virgili University
Mickael G. Delcey
Royal Institute of Technology (KTH)
Luca De Vico
University of Siena
Werner Barucha-Dobrautz
Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry
Sijia S. Dong
University of Minnesota
Northeastern University
Rulin Feng
Fudan University
SUNY Buffalo
Nicolas Ferré
Institut de Chimie Radicalaire
Michael Filatov(Gulak)
Kyungpook National University
Laura Gagliardi
Department of Chemistry, The University of Chicago
University of Minnesota
Marco Garavelli
University of Bologna
Leticia González
University of Vienna
Yafu Guan
Chinese Academy of Sciences
Meiyuan Guo
Stanford Synchrotron Radiation Laboratory
Matthew R. Hennefarth
Department of Chemistry, The University of Chicago
Matthew R. Hermes
Department of Chemistry, The University of Chicago
University of Minnesota
Chad E. Hoyer
University of Washington
University of Minnesota
Miquel Huix-Rotllant
Institut de Chimie Radicalaire
Vishal Kumar Jaiswal
University of Bologna
Andy Kaiser
University of Rostock
Danil S. Kaliakin
Bowling Green State University
Marjan Khamesian
Uppsala University
Daniel S. King
Department of Chemistry, The University of Chicago
Vladislav Kochetov
University of Rostock
Marek Krośnicki
University of Gdańsk
Arpit Arun Kumaar
HPQC Labs
Ernst D. Larsson
Lund University
Susi Lehtola
University of Helsinki
Molecular Sciences Software Institute
Marie Bernadette Lepetit
Institut NÉEL
Institut Laue-Langevin
Hans Lischka
Texas Tech University at Lubbock
Pablo López Ríos
Max Planck Society
Marcus Lundberg
Uppsala University
Dongxia Ma
University of Minnesota
Max Planck Society
Sebastian Mai
University of Vienna
Philipp Marquetand
University of Vienna
Isabella C.D. Merritt
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
Francesco Montorsi
University of Bologna
Maximilian Mörchen
Swiss Federal Institute of Technology in Zürich (ETH)
Artur Nenov
University of Bologna
Vu Ha Anh Nguyen
National University of Singapore (NUS)
Yoshio Nishimoto
Graduate School of Science
Meagan S. Oakley
University of Minnesota
Massimo Olivucci
University of Siena
Bowling Green State University
Markus Oppel
University of Vienna
Daniele Padula
University of Siena
Riddhish Pandharkar
University of Minnesota
Department of Chemistry, The University of Chicago
Quan Manh Phung
Nagoya University
Felix Plasser
Loughborough University
Gerardo Raggi
Quantum Materials and Software LTD
Uppsala University
Elisa Rebolini
Institut Laue-Langevin
Markus Reiher
Swiss Federal Institute of Technology in Zürich (ETH)
Ivan Rivalta
University of Bologna
Daniel Roca-Sanjuán
Universitat de Valencia
Thies Romig
University of Rostock
Arta Anushirwan Safari
Max Planck Society
Aitor Sánchez-Mansilla
Rovira i Virgili University
Andrew M. Sand
Butler University
University of Minnesota
Igor Schapiro
The Hebrew University Of Jerusalem
Thais R. Scott
University of California at Irvine (UCI)
Department of Chemistry, The University of Chicago
University of Minnesota
Javier Segarra-Martí
Universitat de Valencia
Francesco Segatta
University of Bologna
Dumitru Claudiu Sergentu
Universitatea Alexandru Ioan Cuza
SUNY Buffalo
Prachi Sharma
University of Minnesota
Ron Shepard
Argonne National Laboratory
Yinan Shu
University of Minnesota
Jakob K. Staab
Faculty of Science and Engineering
Tjerk P. Straatsma
Oak Ridge National Laboratory
University of Alabama
Lasse Kragh Sørensen
University of Southern Denmark
Bruno Nunes Cabral Tenorio
Technical University of Denmark (DTU)
Donald G. Truhlar
University of Minnesota
Liviu Ungur
National University of Singapore (NUS)
Morgane Vacher
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
Valera Veryazov
Lund University
Journal of Chemical Theory and Computation
1549-9618 (ISSN) 1549-9626 (eISSN)
Vol. 19 20 6933-6991Subject Categories
Theoretical Chemistry
DOI
10.1021/acs.jctc.3c00182
PubMed
37216210