OpenMolcas: From Source Code to Insight

Fdez. Galván, Ignacio; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; J. Bao, Jie; I. Bokarev, Sergey; A. Bogdanov, Nikolay; K. Carlson, Rebecca; F. Chibotaru, Liviu; Creutzberg, Joel; Dattani, Nike; G. Delcey, Mickaël; S. Dong, Sijia; Dreuw, Andreas; Freitag, Leon; Manuel Frutos, Luis; Gagliardi, Laura; Gendron, Frédéric; Giussani, Angelo; González, Leticia; Grell, Gilbert; Guo, Meiyuan; E. Hoyer, Chad; Johansson, Marcus; Keller, Sebastian; Knecht, Stefan; Kovačević, Goran; Källman, Erik; Li Manni, Giovanni; Lundberg, Marcus; Ma, Yingjin; Mai, Sebastian; Pedro Malhado, João; Malmqvist, Per‐Åke; Marquetand, Philipp; A. Mewes, Stefanie; Norell, Jesper; Olivucci, Massimo; Oppel, Markus; Manh Phung, Quan; Pierloot, Kristine; Plasser, Felix; Reiher, Markus; M. Sand, Andrew; Schapiro, Igor; Sharma, Prachi; J. Stein, Christopher; Kragh Sørensen, Lasse; G. Truhlar, Donald; Ugandi, Mihkel; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Weser, Oskar; A. Wesołowski, Tomasz; Widmark, Per‐Olof; Wouters, Sebastian; Zech, Alexander; Patrick Zobel, J.; Lindh, Roland

doi:10.1021/acs.jctc.9b00532

Public

OpenMolcas: From Source Code to Insight

Published in Journal of Chemical Theory and Computation • Sep 11, 2019

Authors:

Ignacio Fdez. Galván

Morgane Vacher

Ali Alavi

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...

Subject

Semiclassical physics

Computer science

Density matrix renormalization group

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!