npm

nwchem

High-performance computational chemistry and molecular modeling suite

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About

High-performance computational chemistry tools

Commands

nwchem

Examples

Run a quantum chemistry calculation from an input file$ nwchem input.nw
Execute a molecular dynamics simulation with specified output file$ nwchem -i molecule.nw -o results.out
Run parallel computation using multiple processors$ mpirun -np 4 nwchem geometry_optimization.nw