OpenMolcas: From Source Code to Insight

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.

Keywords

Affiliated Institutions

• KU Leuven BE
• Loughborough University GB
• University at Buffalo, State University of New York US
• University of Liège BE
• Institut de Physique et Chimie des Matériaux de Strasbourg FR
• AlbaNova SE
• Universidad de Alcalá ES
• University College London GB
• National University of Singapore SG
• Max Planck Institute for Solid State Research DE
• University of Geneva CH
• Universitat de València ES
• University of Rostock DE
• Lund University SE
• Stockholm University SE
• Rudjer Boskovic Institute HR
• University of Vienna AT
• University of Siena IT
• Centre National de la Recherche Scientifique FR
• Bowling Green State University US
• Massey University NZ
• Center for Astrophysics Harvard & Smithsonian US
• University of Minnesota US
• ETH Zurich CH
• Imperial College London GB
• Uppsala University SE
• Université de Strasbourg FR
• Heidelberg University DE
• Hebrew University of Jerusalem IL
• University of Ferrara IT

Related Publications