OpenMolcas: From Source Code to Insight

• DOI: 10.1021/acs.jctc.9b00532
• Publication Date: 2019-09-11T20:57:35Z
• 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; 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; 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; Valera Veryazov; Oskar Weser; Tomasz A. Wesołowski; Per-Olof Widmark; Sebastian Wouters; Alexander Zech; J. Patrick Zobel; Roland Lindh
• Keywords: 104022 Theoretical chemistry; 0601 Biochemistry and Cell Biology; Atomic; Molecular & Chemical; 01 natural sciences; DENSITY-FUNCTIONAL THEORY; 102009 Computer simulation; MOLECULAR WAVE-FUNCTIONS; chemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function; 0103 physical sciences; Physical; 104017 Physical chemistry; MATRIX RENORMALIZATION-GROUP; 0307 Theoretical and Computational Chemistry; POTENTIAL-ENERGY SURFACES; Wave function, Interfaces, Chemical calculations, Mathematical methods, Electron correlation; CORRELATED-PARTICIPATING-ORBITALS; Science & Technology; Chemical Physics; Physics; ciència; AB-INITIO CALCULATIONS; 0803 Computer Software; STATE-INTERACTION APPROACH; 540; 104017 Physikalische Chemie; GENERALIZED GRADIENT APPROXIMATION; TRANSITION-METAL-COMPLEXES; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Chemistry; 104022 Theoretische Chemie; 2ND-ORDER PERTURBATION-THEORY; Physical Sciences; 102009 Computersimulation

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.