OpenMolcas: From Source Code to Insight

It has been almost four years since the publication of the “Molcas 8” paper (J. Comput. Chem. 37 (2016) 506 – 541), and things have changed in this time. There have been new developments and features added to the package, and bug fixes too. But the most significant change is probably the release of OpenMolcas. It’s time for a citation update!

Almost since day 1 of OpenMolcas there has been a demand for a reference or citation, as some people feel it’s awkward to cite “Molcas” when they’re using “OpenMolcas”. In the last few months we have been busy trying to provide just that. In a collective effort of more than 60 authors, we have put together an article that both reports on recent developments and features since the release of Molcas 8 and serves as an official reference for OpenMolcas.

The paper has been available in ChemRxiv for some time, and it is now published in the Journal of Chemical Theory and Computation. Here is the full reference:

Ignacio Fdez. 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 González, 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 Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristin Pierloot, Felix 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. Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel, Roland Lindh.
“OpenMolcas: From Source Code to Insight.”
J. Chem. Theory Comput. 15 (2019) 5925 – 5964.
DOI: 10.1021/acs.jctc.9b00532

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 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 postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.

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