NWChem

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NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

SW Documentation: 
To run this software interactively in a Linux environment run the commands:
module load nwchem
nwchem input.nw
NWChem programs may also be submitted to the queue using PBS scripts such as the one below:
#PBS -l nodes=3:ppn=8,pmem=1000mb,walltime=8:00:00
#PBS -m abe
#PBS -M sample_email@umn.edu

module load nwchem
mpirun -np 24 nwchem input.nw > nw.out
NWChem stores calculations to local files, so it is strongly recommended that you use scratch space to improve performance.  To specify scratch space for NWChem, add the following line to the beginning of your input.nw file:
scratch_dir /lustre/USERNAME/NWCHEM_DIR
where USERNAME is your MSI username and NWCHEM_DIR is the directory you have created to store NWChem output.
 
Additional Information
Short Name: 
nwchem
SW Module: 
nwchem
Service Level: 
Ancillary