nwchem - high-performance computational chemistry software

       This  manual  page  was  written  by  DanielLeidert  <daniel.leidert@wgdd.de>  for the Debian GNU/Linux
       distribution but may be used by others as well.

nwchem                                             2012/06/11                                          NWCHEM(1)

nwchem  provides  many  methods  for  computing  the  properties  of molecular and periodic systems using
       standard quantum mechanical descriptions  of  the  electronic  wavefunction  or  density.  Its  classical
       molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the
       computation of free energies using a variety of force fields. These approaches may be combined to perform
       mixed quantum-mechanics and molecular-mechanics simulations.

       nwchem - high-performance computational chemistry software

       There are no command line options to use.

       There is a comprehensive online manual at https://nwchemgit.github.io.

nwcheminput_file