OpenMolcas: From Source Code to Insight

Research output: Contribution to journalReview article

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.

Details

Authors
  • 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
  • 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
  • Philipp Marquetand
  • Stefanie A. Mewes
  • Jesper Norell
  • Massimo Olivucci
  • Markus Oppel
  • Quan Manh Phung
  • Kristine 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
  • Oskar Weser
  • Tomasz A. Wesołowski
  • Sebastian Wouters
  • Alexander Zech
  • J. Patrick Zobel
  • Roland Lindh
Organisations
External organisations
  • Uppsala University
  • Max Planck Institute for Solid State Research
  • University of Ferrara
  • University of Geneva
  • University at Buffalo
  • University of Minnesota
  • University of Rostock
  • Catholic University of Leuven
  • Stockholm University
  • Harvard–Smithsonian Center for Astrophysics
  • Heidelberg University
  • ETH Zürich
  • University of Alcalá
  • University College London
  • Valencia University Hospital
  • University of Vienna
  • Ruder Boskovic Institute
  • Imperial College London
  • Massey University Albany
  • University of Siena
  • Bowling Green State University
  • University of Strasbourg
  • Loughborough University
  • Hebrew University of Jerusalem
  • National University of Singapore
  • University of Liège
  • Brantsandpatents
  • Lund University
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Computer Systems
  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)5925-5964
JournalJournal of Chemical Theory and Computation
Volume15
Issue number11
Publication statusPublished - 2019 Jan 1
Publication categoryResearch
Peer-reviewedYes