ezSpectrum v.1.0
The calculation requires equilibrium geometries, harmonic frequencies, and normal mode vectors for each electronic state, which can be computed by ab initio packages. The key feature of ezSpectrum is the program–independent xml input. It is nicely structured and can be prepared either manually following the examples provided, or by running scripts that process outputs of electronic structure programs. We provide a Q–Chem–ezSpectrum python script, which can be used as a template for writing scripts processing outputs of other programs. As more scripts become available, they will be added to the distribution. This distribution provides an executable compiled for a generic Linux machine. If you need an executable for another platform, we can help you with that. Download ezSpectrum (including README and manual.pdf): ezSpectrum.v1.0.linux32.tar.gz To install, execute: |
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).
