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

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)