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OpenMolcas : From Source Code to Insight

Fdez. Galván, Ignacio ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco LU ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. and Carlson, Rebecca K. , et al. (2019) In Journal of Chemical Theory and Computation 15(11). p.5925-5964
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... (More)

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 postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.

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publication status
published
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Journal of Chemical Theory and Computation
volume
15
issue
11
pages
5925 - 5964
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85071085635
ISSN
1549-9618
DOI
10.1021/acs.jctc.9b00532
language
English
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yes
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d3f286de-2f55-4454-a880-6ad58e09e15a
date added to LUP
2019-11-08 10:35:03
date last changed
2019-12-15 05:44:34
@article{d3f286de-2f55-4454-a880-6ad58e09e15a,
  abstract     = {<p>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 postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.</p>},
  author       = {Fdez. Galván, Ignacio and Vacher, Morgane and Alavi, Ali and Angeli, Celestino and Aquilante, Francesco and Autschbach, Jochen and Bao, Jie J. and Bokarev, Sergey I. and Bogdanov, Nikolay A. and Carlson, Rebecca K. and Chibotaru, Liviu F. and Creutzberg, Joel and Dattani, Nike and Delcey, Mickaël G. and Dong, Sijia S. and Dreuw, Andreas and Freitag, Leon and Frutos, Luis Manuel and Gagliardi, Laura and Gendron, Frédéric and Giussani, Angelo and González, Leticia and Grell, Gilbert and Guo, Meiyuan and Hoyer, Chad E. and Johansson, Marcus and Keller, Sebastian and Knecht, Stefan and Kovačević, Goran and Källman, Erik and Li Manni, Giovanni and Lundberg, Marcus and Ma, Yingjin and Mai, Sebastian and Malhado, João Pedro and Malmqvist, Per Åke and Marquetand, Philipp and Mewes, Stefanie A. and Norell, Jesper and Olivucci, Massimo and Oppel, Markus and Phung, Quan Manh and Pierloot, Kristine and Plasser, Felix and Reiher, Markus and Sand, Andrew M. and Schapiro, Igor and Sharma, Prachi and Stein, Christopher J. and Sørensen, Lasse Kragh and Truhlar, Donald G. and Ugandi, Mihkel and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Weser, Oskar and Wesołowski, Tomasz A. and Widmark, Per Olof and Wouters, Sebastian and Zech, Alexander and Zobel, J. Patrick and Lindh, Roland},
  issn         = {1549-9618},
  language     = {eng},
  month        = {01},
  number       = {11},
  pages        = {5925--5964},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Journal of Chemical Theory and Computation},
  title        = {OpenMolcas : From Source Code to Insight},
  url          = {http://dx.doi.org/10.1021/acs.jctc.9b00532},
  doi          = {10.1021/acs.jctc.9b00532},
  volume       = {15},
  year         = {2019},
}