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  4. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
 
research article

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

Manni, Giovanni Li
•
Galvan, Ignacio Fdez.
•
Alavi, Ali
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May 22, 2023
Journal of Chemical Theory and Computation

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.

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Type
research article
DOI
10.1021/acs.jctc.3c00182
Web of Science ID

WOS:001049599400001

Author(s)
Manni, Giovanni Li
Galvan, Ignacio Fdez.
Alavi, Ali
Aleotti, Flavia
Aquilante, Francesco  
Autschbach, Jochen
Avagliano, Davide
Baiardi, Alberto
Bao, Jie J.
Battaglia, Stefano
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Date Issued

2023-05-22

Publisher

Washington

Published in
Journal of Chemical Theory and Computation
Volume

19

Issue

20

Start page

6933

End page

6991

Subjects

Physical Sciences

•

Density-Functional Theory

•

2Nd-Order Perturbation-Theory

•

Unitary-Group Approach

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Full Configuration-Interaction

•

Matrix Renormalization-Group

•

Consistent-Field Method

•

Ano Basis-Sets

•

Generalized Gradient Approximation

•

Correlated-Participating-Orbitals

•

Paramagnetic Metal-Complexes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

"La Caixa" Foundation

100010434

European Union

847648

Spanish Ministerio de Ciencia e Innovacion (MICINN)

CEX2019-000919-M

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Available on Infoscience
February 14, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/203640
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