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

DOI:10.17632/2jngk5tzm4.1
Versions of this program held in the CPC repository in Mendeley Data AERS_v1_0; VENUS/NWChem; 10.1016/j.cpc.2013.11.011
https://data.mendeley.com/datasets/2jngk5tzm4/1

Quick start

 git clone https://github.com/edoapra/venus-nwchem
 cd venus-nwchem
 ./download_and_build.sh

Example

Once the code is installed, test input files are present in the test directory.
To execute, type the following command from the test directory

 mpirun -np 2 ../NWC/venus-nwchem/ven_nw.e < Input.dt