TY - JOUR
T1 - The OpenMolcas Web
T2 - A Community-Driven Approach to Advancing Computational Chemistry
AU - Li Manni, Giovanni
AU - Fdez. Galván, Ignacio
AU - Alavi, Ali
AU - Aleotti, Flavia
AU - Aquilante, Francesco
AU - Autschbach, Jochen
AU - Avagliano, Davide
AU - Broer, Ria
PY - 2023/10/24
Y1 - 2023/10/24
N2 - 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.
AB - 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.
U2 - 10.1021/acs.jctc.3c00182
DO - 10.1021/acs.jctc.3c00182
M3 - Article
SN - 1549-9618
VL - 19
SP - 6933
EP - 6991
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 20
ER -