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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 |
Appears in Collections: | Elements Staff Publications |
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OpenMolcas_JCTC_2019_SI_examples.zip | Supporting information | 125.28 kB | ZIP | OPEN | Published | View/Download |
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OpenMolcas_JCTC_2019_SI.pdf | Supporting information | 12.84 MB | Adobe PDF | OPEN | Published | View/Download |
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