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14 lines
855 B
Text
14 lines
855 B
Text
Code requires LAPACK/BLAS, a simple makefile has been included that will make use of
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the LAPACK/BLAS included with NWChem. The makefile requires NWCHEM_TOP to be defined.
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Code for computing the IR spectrum and vibrational density of states from the
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time correlation functions of the dipole moment and atomic momenta, respectively.
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The harmonic approximation quantum correction (see J. Chem. Phys. 121, 3973 (2004))
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is applied to the IR spectrum (the spectrum is also output without the correction).
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If option -align is specified, every frame in the trajectory will be aligned with
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the first frame and a new trajectory will be output containing the aligned frames.
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Running the code without supplying any command line options or with option -help
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will cause it to output a message giving all possible options.
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See NWChem documentation for examples.
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