Journal ArticleDOI
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
Mario Barbatti,Matthias Ruckenbauer,Felix Plasser,Jiri Pittner,Giovanni Granucci,Maurizio Persico,Hans Lischka,Hans Lischka +7 more
TLDR
Newton‐X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self‐consistent field, time‐dependent density functional theory, and other methods.Abstract:
The Newton-X program is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X to be easily linked to any quantum-chemistry package that can provide excited-state energy gradients. At the current version, Newton-X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self-consistent field, time-dependent density functional theory, and other methods. Nonadiabatic dynamics simulations with a hybrid combination of methods, such as Quantum-Mechanics/Molecular-Mechanics, are also possible. Moreover, Newton-X can be used for the simulation of absorption and emission spectra. The code is distributed free of charge for noncommercial and nonprofit uses at www.newtonx.org. WIREs Comput Mol Sci 2014, 4:26–33. doi: 10.1002/wcms.1158
The authors have declared no conflicts of interest in relation to this article.
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Citations
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani,Guo P. Chen,Sonia Coriani,Michael Diedenhofen,Marius S. Frank,Yannick J. Franzke,Filipp Furche,Robin Grotjahn,Michael E. Harding,Christof Hättig,Arnim Hellweg,Benjamin Helmich-Paris,Christof Holzer,Uwe Huniar,Martin Kaupp,Alireza Marefat Khah,Sarah Karbalaei Khani,Thomas Müller,Fabian Mack,Brian Nguyen,Shane M. Parker,Eva Perlt,Dmitrij Rappoport,Kevin Reiter,Saswata Roy,Matthias Rückert,Gunnar Schmitz,Marek Sierka,Enrico Tapavicza,David P. Tew,Christoph van Wüllen,Vamsee K. Voora,Florian Weigend,Artur Wodyński,Jason M. Yu +34 more
TL;DR: This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems.
Journal ArticleDOI
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.
TL;DR: This review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years, and stresses the relations between approaches and their domains of application.
Journal ArticleDOI
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Devin A. Matthews,Lan Cheng,Michael E. Harding,Filippo Lipparini,Stella Stopkowicz,Thomas-C. Jagau,Péter G. Szalay,Jürgen Gauss,John F. Stanton +8 more
TL;DR: An up-to-date overview of the CFOUR program system and its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties is given.
Journal ArticleDOI
Nonadiabatic dynamics: The SHARC approach
TL;DR: The key step of the SHARC approach consists of a diagonalization of the Hamiltonian including these couplings, such that the nuclear dynamics is carried out on potential energy surfaces including the effects of the couplings—this is critical in any applications considering, for example, transition metal complexes or strong laser fields.
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