Apologies for cross posting.
Colleagues,
A webbased version of the ezSpectrum program is now available online:
http://iopenshell.usc.edu/downloads/
ezSpectrum computes stick photoelectron/photodetachment spectra for
polyatomic molecules within the double-harmonic parallel-mode
approximation, i.e., the Franck-Condon factors (FCF) are calculated as
overlaps of one-dimensional harmonic wave functions assuming that their
ionization results only in normal mode displacements and frequency
changes, neglecting mode mixing (no Dushchinsky rotations).
You can compute your spectra by simply uploading outputs of electronic
structure calculations on our website.
Enjoy!
Anna.
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Dr. Anna Krylov, Ph.D., B.B.G.
Professor of Chemistry
Dept. of Chemistry
SSC #409
University of Southern California
Los Angeles, CA 90089-0482
Phone: (213)740-4929
Fax: (213)740-3972
e-mail: [log in to unmask]
home pages: http://www-rcf.usc.edu/~krylov
We are Gaussian-Free Zone (http://www.bannedbygaussian.org)
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