OpenMolcas: From Source Code to Insight

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

doi:10.1021/acs.jctc.9b00532

articleJournal of Chemical Theory and ComputationSep 11, 2019GREEN OA

OpenMolcas: From Source Code to Insight

IFIgnacio Fdez. Galván MVMorgane Vacher AAAli Alavi CACelestino Angeli FAFrancesco Aquilante

Uppsala University · Max Planck Institute for Solid State Research · +28 more institutions

PubMed

Indexed incrossrefpubmed

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…

Citation impact

1,129

total citations

FWCI: 64.70
Percentile: 100%
References: 346

Citations per year

Authors

63

Topics & keywords

Topics

Keywords

Semiclassical physics
Computer science
Density matrix renormalization group
Wave function
Computational science
Embedding
Software
Statistical physics

UN Sustainable Development Goals

Affordable and clean energy

No related works found for this paper.