How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition
In: ISSN: 0020-7608, 2019
Online
academicJournal
Zugriff:
International audience ; We illustrate the domain decomposition Conductor-like Screening Model (ddCOSMO) implementation and how to couple it with an existing classical or quantum mechanical (QM) code. We review in detail what input needs to be provided to ddCOSMO and how to assemble it, describe how the ddCOSMO equations are solved and how to process the results in order to assemble the required quantities, such as Fock matrix contributions for the QM case, or forces for the classical one. Throughout the paper, we will make explicit references to the ddCOSMO module, which is an open source, Fortran 90 implementation of ddCOSMO that can be downloaded and distributed under the LGPL license.
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How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition
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Autor/in / Beteiligte Person: | Stamm, Benjamin ; Lagardère, Louis ; Scalmani, Giovanni ; Gatto, Paolo ; Cancès, Eric ; Piquemal, Jean-Philip ; Maday, Yvon ; Mennucci, Benedetta ; Lipparini, Filippo ; Rheinisch-Westfälische Technische Hochschule Aachen University (RWTH) ; Sorbonne Université (SU) ; Institut des Sciences du Calcul et des Données (ISCD) ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; Gaussian, Inc. ; Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS) ; École des Ponts ParisTech (ENPC) ; MATHematics for MatERIALS (MATHERIALS) ; École des Ponts ParisTech (ENPC)-École des Ponts ParisTech (ENPC)-Inria de Paris ; Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria) ; Laboratoire Jacques-Louis Lions (LJLL (UMR_7598)) ; Université Paris Diderot - Paris 7 (UPD7)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; University of Pisa - Università di Pisa ; ANR-11-IDEX-0004,SUPER,Sorbonne Universités à Paris pour l'Enseignement et la Recherche(2011) |
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Zeitschrift: | ISSN: 0020-7608, 2019 |
Veröffentlichung: | HAL CCSD ; Wiley, 2019 |
Medientyp: | academicJournal |
DOI: | 10.1002/qua.25669 |
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