NWChem datasheet

QUANTUM
NWChem Plugin
An ab initio software for studying chemical reactions, structural,
electronic and other molecular properties
Features & Capabilities
Hartree-Fock (HF), Density-Functional Theory (DFT), time-dependent DFT, Møller-Plesset perturbation
theory (MP2) and Coupled Cluster calculations (CCSD and CCSD(T)). Total energy, charge density,
structural, electronic, optical and thermodynamical properties at different levels of approximation.
Summary
NWChem provides accurate computation of molecular properties: electronic structure, bond lengths,
bond angles, electric, vibrational, optical (IR, RAMAN, UV-Vis spectra) and other properties, as well
as energetics (transition states and barriers) along
a reaction pathway. NWChem allows scientists to
work at various levels of theory including HF, DFT,
TD-DFT, MP2, CCSD and CCSD(T) and uses a large
variety of basis sets and effective core potentials.
Molecular dynamics calculations are also possible,
enabling simulation of dynamic phenomena as well
as performance of conformational searches.
NWChem technology is well suited for problems in
gas phase chemistry, exploring chemical reactivity
in areas such as homogeneous catalysis. Moreover,
NWChem is capable of simulating solvent effects
via the COSMO model.
NWChem offers the capability to study excited (singlet and triplet) states using RPA and Tamm-Danconff approximations and compute CD spectra. Finally, NWChem can benefit from the TRANSITION
STATE LOCATOR in order to localize transition states
using Linear / Quadratic Synchronous Transit (LST/
QST) or Nudged Elastic Bands (NEB) techniques.
HOMO, LUMO and IR spectrum
of hydroxyproline
QUANTUM
NWChem in MAPS
SCIENOMICS technology is offered as a series of software plugins in the MAPS platform, which is a powerful
and extendable simulation environment. Chemists, materials scientists and chemical engineers can access
several molecular and thermodynamic simulation engines within MAPS in order to achieve the required
quality by design. MAPS technology covers the whole range from quantum and classical simulations to
mesoscopic and thermodynamic modeling.
The MAPS platform runs on several Linux and Windows® operating systems. In the area of molecular
modeling MAPS includes a series of tools enabling the construction of any molecular model, finite and
periodic, 3D visualization and other productivity utilities. Therefore, the NWChem user can quickly
create a molecular model, using standard sketching tools included in MAPS, and set up calculations using
the NWChem graphical user interface which gives access to many of NWChem’s advanced quantum
capabilities. Analysis tools and graphs available in MAPS provide a quick representation of NWChem
results. MAPS native client-server architecture enables best usage of available computational ressources
across numerous operating systems. Finally, MAPS offers efficient interaction with office productivity tools.
tools.
References
[1] M
. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T. L. Windus, W. A. de Jong, “NWChem: a comprehensive and scalable open-source solution for
large scale molecular simulations” Comput. Phys. Commun. 181, 1477 (2010)
Modeling Workflow
In modern industrial R&D projects, materials scientists and engineers have to efficiently build correlations
between the macroscopic properties of a system and the microscopic characteristics of the materials involved.
In such a project several candidates need to be considered. Molecular simulation technologies offered within
MAPS address all aspects of materials design ranging from quantum mechanics to thermodynamics and are
capable of generating relevant insights for an efficient product and process design.
MAPS infrastructure offers a unique combination of simulation technology, data management via its buildin database, and Python based scripting of its functionality that enables preparation and execution of
sophisticated simulation protocols. A protocol can combine all tasks a scientist needs to execute and repeat
these for a large number of models.
[email protected]
www.scienomics.com
SCIENOMICS SARL
headquarters
17 square Edouard VII
75009 Paris, FRANCE
T: + 33 (0)1 53 43 51 05
F: + 33 (0)1 53 43 92 92
SCIENOMICS GmbH
r&d center
Prof.-Messerschmitt-Str. 3
85579 Neubiberg, GERMANY
T: + 49 (0) 89 54 84 48 89
F: + 49 (0) 89 45 23 89 61
SCIENOMICS LLC
5555 Glenridge Connector
Suite 200 - Highlands One
Atlanta, GA 30342 USA
T: + 1 (404)-459-5995
F: + 1 (404)-256-0163

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