Journal•ISSN: 1759-0884
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley
About: Wiley Interdisciplinary Reviews: Computational Molecular Science is an academic journal published by Wiley. The journal publishes majorly in the area(s): Density functional theory & Computer science. It has an ISSN identifier of 1759-0884. Over the lifetime, 540 publications have been published receiving 61832 citations. The journal is also known as: Wiley interdisciplinary reviews. Computational molecular science.
Topics: Density functional theory, Computer science, Virtual screening, Coupled cluster, Molecular dynamics
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TL;DR: An overview of the current possibilities of ORCA is provided and its efficiency is documents.
Abstract: ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd.
8,821 citations
TL;DR: This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012.
Abstract: This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput Mol Sci 2018, 8:e1327. doi: 10.1002/wcms.1327
This article is categorized under:
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Electronic Structure Theory > Density Functional Theory
Software > Quantum Chemistry
3,241 citations
TL;DR: Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program as discussed by the authors, which uses local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms.
Abstract: Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available.
2,999 citations
TL;DR: The main capabilities of cp2k are summarized, and with recent applications the science cp2K has enabled in the field of atomistic simulation are illustrated.
Abstract: cp2k has become a versatile open-source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation.
2,114 citations
TL;DR: In this paper, dispersion corrections to standard Kohn-Sham density functional theory (DFT) are reviewed, focusing on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments.
Abstract: Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT-D) are asymptotically correct and can be used in combination with standard or slightly modified (short-range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211-228 DOI: 10.1002/wcms.30
2,057 citations