The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Published: 29 Nov 2019 | Version 1 | DOI: 10.17632/2jngk5tzm4.1

Description of this data

Abstract
The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS a...

Title of program: VENUS/NWChem
Catalogue Id: AERS_v1_0

Nature of problem
Direct dynamics simulations play an important role in investigating and understanding atomic-level chemical dynamics information such as atomistic reaction mechanisms, unimolecular and bimolecular rate constants, intramolecular vibrational energy redistribution rates, etc. The ability to couple direct dynamics with electronic structure methods brings a level of fidelity to the simulations that is important for complex systems. However, a tight coupling between two codes that have their own devel ...

Versions of this program held in the CPC repository in Mendeley Data
AERS_v1_0; VENUS/NWChem; 10.1016/j.cpc.2013.11.011

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Experiment data files

This data is associated with the following publication:

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Published in: Computer Physics Communications

Latest version

  • Version 1

    2019-11-29

    Published: 2019-11-29

    DOI: 10.17632/2jngk5tzm4.1

    Cite this dataset

    Lourderaj, Upakarasamy; Sun, Rui; Kohale, Swapnil C.; Barnes, George L.; de Jong, Wibe A.; Windus, Theresa L.; Hase, William L. (2019), “The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory ”, Mendeley Data, v1 http://dx.doi.org/10.17632/2jngk5tzm4.1

Statistics

Views: 4
Downloads: 2

Categories

Physical Chemistry, Molecular Physics, Computational Physics

Licence

SPECIAL Learn more

The files associated with this dataset are licensed under a CPC_SPECIAL licence.

What does this mean?
Please read the Licence.txt file attached to this dataset for licence terms

Report