NWChem/contrib/qmd_tools

Code requires LAPACK/BLAS, a simple makefile has been included that will make use of 
the LAPACK/BLAS included with NWChem. The makefile requires NWCHEM_TOP to be defined.

Code for computing the IR spectrum and vibrational density of states from the 
time correlation functions of the dipole moment and atomic momenta, respectively.
The harmonic approximation quantum correction (see J. Chem. Phys. 121, 3973 (2004)) 
is applied to the IR spectrum (the spectrum is also output without the correction). 
If option -align is specified, every frame in the trajectory will be aligned with 
the first frame and a new trajectory will be output containing the aligned frames.

Running the code without supplying any command line options or with option -help
will cause it to output a message giving all possible options.

See NWChem documentation for examples.