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OpenMolcas: From source code to insight

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journal contribution
posted on 20.09.2019, 10:32 by Ignacio Fernández Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J Bao, Sergey I Bokarev, Nikolay A Bogdanov, Rebecca K Carlson, Liviu F Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Ake Malmqvist, Philipp Marquetand, Stefanie A Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristin Pierloot, Felix PlasserFelix Plasser, Markus Reiher, Andrew M Sand, Igor Schapiro, Prachi Sharma, Christopher J Stein, Lasse Kragh Sørensen, Donald G Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A Wesolowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh
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 post calculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory and new electronic and muonic basis sets.



  • Science


  • Chemistry

Published in

Journal of Chemical Theory and Computation






5925 - 5964


American Chemical Society (ACS)


AM (Accepted Manuscript)

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© American Chemical Society (ACS)

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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see

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Dr Felix Plasser