Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

Filippo Lipparini; Giovanni Scalmani; Louis Lagardère; Benjamin Stamm; Eric Cancès; Yvon Maday; Jean-Philip Piquemal; Michael J. Frisch; Benedetta Mennucci

Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

Filippo Lipparini ^{1, 2, 3} Giovanni Scalmani ⁴ Louis Lagardère ¹ Benjamin Stamm ³ Eric Cancès ^{5, 6} Yvon Maday ^{7, 3, 8} Jean-Philip Piquemal ² Michael J. Frisch ⁴ Benedetta Mennucci ⁹

1 ICS - Institut du Calcul et de la Simulation

2 LCT - Laboratoire de chimie théorique

3 LJLL - Laboratoire Jacques-Louis Lions

4 Gaussian, Inc.

5 MATHERIALS - MATHematics for MatERIALS

Inria de Paris, CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique

6 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique

7 IUF - Institut Universitaire de France

8 DAM - Division of Applied Mathematics

9 Dipartimento di Chimica e Chimica Industriale

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-01090954
Contributor : Benjamin Stamm <>
Submitted on : Thursday, December 4, 2014 - 2:00:09 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

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Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

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