The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Artikel i vetenskaplig tidskrift, 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.
Författare
Giovanni Li Manni
Max-Planck-Gesellschaft
Ignacio Fdez. Galván
Uppsala universitet
Ali Alavi
University of Cambridge
Max-Planck-Gesellschaft
Flavia Aleotti
Universita di Bologna
Francesco Aquilante
Ecole Polytechnique Federale de Lausanne (EPFL)
Jochen Autschbach
SUNY Buffalo
Davide Avagliano
Universita di Bologna
Alberto Baiardi
Eidgenössische Technische Hochschule Zürich (ETH)
Jie J. Bao
University of Minnesota
Stefano Battaglia
Uppsala universitet
Letitia Birnoschi
Faculty of Science and Engineering
Alejandro Blanco-González
Bowling Green State University
Sergey I. Bokarev
Universität Rostock
Technische Universität München
Ria Broer
Rijksuniversiteit Groningen
Roberto Cacciari
Università degli Studi di Siena
Paul B. Calio
Department of Chemistry, The University of Chicago
Rebecca K. Carlson
University of Minnesota
Rafael Carvalho Couto
Kungliga Tekniska Högskolan (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
Universita di Bologna
Sonia Coriani
Danmarks Tekniske Universitet (DTU)
Juliana Cuéllar-Zuquin
Universitat de Valencia
Razan E. Daoud
Università degli Studi di Siena
Nike Dattani
HPQC Labs
Piero Decleva
Universita degli Studi di Trieste
Coen de Graaf
Institucio Catalana de Recerca i Estudis Avancats
Universitat Rovira i Virgili
Mickael G. Delcey
Kungliga Tekniska Högskolan (KTH)
Luca De Vico
Università degli Studi di Siena
Werner Barucha-Dobrautz
Chalmers, Kemi och kemiteknik, Kemi och biokemi
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
Universita di Bologna
Leticia González
Universität Wien
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
Universita di Bologna
Andy Kaiser
Universität Rostock
Danil S. Kaliakin
Bowling Green State University
Marjan Khamesian
Uppsala universitet
Daniel S. King
Department of Chemistry, The University of Chicago
Vladislav Kochetov
Universität Rostock
Marek Krośnicki
Uniwersytet Gdański
Arpit Arun Kumaar
HPQC Labs
Ernst D. Larsson
Lunds universitet
Susi Lehtola
Helsingin Yliopisto
Molecular Sciences Software Institute
Marie Bernadette Lepetit
Institut NÉEL
Institut Laue-Langevin
Hans Lischka
Texas Tech University at Lubbock
Pablo López Ríos
Max-Planck-Gesellschaft
Marcus Lundberg
Uppsala universitet
Dongxia Ma
University of Minnesota
Max-Planck-Gesellschaft
Sebastian Mai
Universität Wien
Philipp Marquetand
Universität Wien
Isabella C.D. Merritt
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
Francesco Montorsi
Universita di Bologna
Maximilian Mörchen
Eidgenössische Technische Hochschule Zürich (ETH)
Artur Nenov
Universita di Bologna
Vu Ha Anh Nguyen
Universiti Kebangsaan Singapura (NUS)
Yoshio Nishimoto
Graduate School of Science
Meagan S. Oakley
University of Minnesota
Massimo Olivucci
Università degli Studi di Siena
Bowling Green State University
Markus Oppel
Universität Wien
Daniele Padula
Università degli Studi di 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 universitet
Elisa Rebolini
Institut Laue-Langevin
Markus Reiher
Eidgenössische Technische Hochschule Zürich (ETH)
Ivan Rivalta
Universita di Bologna
Daniel Roca-Sanjuán
Universitat de Valencia
Thies Romig
Universität Rostock
Arta Anushirwan Safari
Max-Planck-Gesellschaft
Aitor Sánchez-Mansilla
Universitat Rovira i Virgili
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
Universita di 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
Syddansk Universitet
Bruno Nunes Cabral Tenorio
Danmarks Tekniske Universitet (DTU)
Donald G. Truhlar
University of Minnesota
Liviu Ungur
Universiti Kebangsaan Singapura (NUS)
Morgane Vacher
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
Valera Veryazov
Lunds universitet
Journal of Chemical Theory and Computation
1549-9618 (ISSN) 1549-9626 (eISSN)
Vol. 19 20 6933-6991Ämneskategorier
Teoretisk kemi
DOI
10.1021/acs.jctc.3c00182
PubMed
37216210