Please use this identifier to cite or link to this item: https://doi.org/10.1021/acs.jctc.9b00532
Title: OpenMolcas: From Source Code to Insight
Authors: Galvan, 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, Mickael G
Dong, Sijia S
Dreuw, Andreas
Freitag, Leon
Manuel Frutos, Luis
Gagliardi, Laura
Gendron, Frederic
Giussani, Angelo
Gonzalez, Leticia
Grell, Gilbert
Guo, Meiyuan
Hoyer, Chad E
Johansson, Marcus
Keller, Sebastian
Knecht, Stefan
Kovacevic, Goran
Kallman, Erik
Li Manni, Giovanni
Lundberg, Marcus
Ma, Yingjin
Mai, Sebastian
Malhado, Joao Pedro
Malmqvist, Per Ake
Marquetand, Philipp
Mewes, Stefanie A
Norell, Jesper
Olivucci, Massimo
Oppel, Markus
Quan, Manh Phung
Pierloot, Kristine
Plasser, Felix
Reiher, Markus
Sand, Andrew M
Schapiro, Igor
Sharma, Prachi
Stein, Christopher J
Sorensen, Lasse Kragh
Truhlar, Donald G
Ugandi, Mihkel
Ungur, Liviu 
Valentini, Alessio
Vancoillie, Steven
Veryazov, Valera
Weser, Oskar
Wesolowski, Tomasz A
Widmark, Per-Olof
Wouters, Sebastian
Zech, Alexander
Zobel, J Patrick
Lindh, Roland
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
DENSITY-FUNCTIONAL THEORY
2ND-ORDER PERTURBATION-THEORY
MATRIX RENORMALIZATION-GROUP
AB-INITIO CALCULATIONS
GENERALIZED GRADIENT APPROXIMATION
CORRELATED-PARTICIPATING-ORBITALS
TRANSITION-METAL-COMPLEXES
STATE-INTERACTION APPROACH
POTENTIAL-ENERGY SURFACES
MOLECULAR WAVE-FUNCTIONS
Issue Date: 1-Nov-2019
Publisher: AMER CHEMICAL SOC
Citation: Galvan, 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, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan, Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J Patrick, Lindh, Roland (2019-11-01). OpenMolcas: From Source Code to Insight. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15 (11) : 5925-5964. ScholarBank@NUS Repository. https://doi.org/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.
Source Title: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
URI: https://scholarbank.nus.edu.sg/handle/10635/228707
ISSN: 15499618
15499626
DOI: 10.1021/acs.jctc.9b00532
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