Naslov
OpenMolcas: From Source Code to Insight

Autori
Galván, Ignacio Fdez. ; Vacher, Morgane ; Alavi, Ali ; Angeli, Celestino ; Aquilante, Francesco ; Autschbach, Jochen ; Bao, Jie J. ; Bokarev, Sergey I. ; Bogdanov, Nikolay A. ; Carlson, Rebecca K. ; Chibotaru, Liviu F. : Creutzberg, Joel ; Dattani, Nike ; Delcey, Mickaël G. ; Dong, Sijia S. ; Dreuw, Andreas ; Freitag, Leon ; Frutos, Luis Manuel ; Gagliardi, Laura ; Gendron, Frédéric ; Giussani, Angelo ; González, Leticia ; Grell, Gilbert ; Guo, Meiyuan ; Hoyer, Chad E. ; Johansson, Marcus ; Keller, Sebastian ; Knecht, Stefan ; Kovačević, Goran ; Källman, Erik ; Manni, Giovanni Li ; Lundberg, Marcus ; Ma, Yingjin ; Mai, Sebastian ; Malhado, João Pedro ; Malmqvist, Per Åke ; Marquetand, Philipp ; Mewes, Stefanie A. ; Norell, Jesper ; Olivucci, Massimo ; Oppel, Markus ; Phung, Quan Manh ; Pierloot, Kristine ; Plasser, Felix ; Reiher, Markus ; Sand, Andrew M. ; Schapiro, Igor ; Sharma, Prachi ; Stein, Christopher J. ; Sørensen, Lasse Kragh ; Truhlar, Donald G. ; Ugandi, Mihkel ; Ungur, Liviu ; Valentini, Alessio ; Vancoillie, Steven ; Veryazov, Valera ; Weser, Oskar ; Wesołowski, Tomasz A. ; Widmark, Per-Olof ; Wouters, Sebastian ; Zech, Alexander ; Zobel, J. Patrick ; Lindh, Roland

Izvornik
Journal of chemical theory and computation (1549-9618) 15 (2019), 11; 5925-5964

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
chemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA