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  5. OpenMolcas: From source code to insight
 
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OpenMolcas: From source code to insight
OA Location
https://repository.lboro.ac.uk/articles/OpenMolcas_From_source_code_to_insight/9884348
Author(s)
Fernández Galván, Ignacio
Vacher, Morgane
Alavi, Ali
Angeli, Celestino
Aquilante, Francesco
more
Type
Journal Article
Abstract
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with post calculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory and new electronic and muonic basis sets.
Date Issued
2019-11-12
Date Acceptance
2019-09-11
Citation
Journal of Chemical Theory and Computation, 2019, 15 (11), pp.5925-5964
URI
http://hdl.handle.net/10044/1/74530
DOI
https://www.dx.doi.org/10.1021/acs.jctc.9b00532
ISSN
1549-9618
Publisher
American Chemical Society
Start Page
5925
End Page
5964
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
15
Issue
11
Copyright Statement
© 2019 American Chemical Society
Identifier
https://chemrxiv.org/articles/OpenMolcas_From_Source_Code_to_Insight/8234021
Subjects
0307 Theoretical and Computational Chemistry
0803 Computer Software
0601 Biochemistry and Cell Biology
Chemical Physics
Publication Status
Published
Date Publish Online
2019-09-11
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