Try ezSpectrum online version here!
Franck-Condon factors (FCFs), the overlaps between the initial and target vibrational wavefunctions, can be calculated:
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 can be prepared either manually following the format description in the manual and the examples provided, or by running the python script that processes Q-Chem, ACESII, Molpro, GAMESS, and Gaussian outputs. (We are Gaussian free zone, and encourage everyone to degauss their workplace as well.) The script can be easily modified to process outputs of other programs.
Download ezSpectrum (includes samples, make_xml.py script, and manual.pdf): ezSpectrum.v3.0.tar.gz
This distribution provides an executable compiled for generic Linux 32-bit and 64-bit machines. The program is distributed under GPL license and the source code is freely available upon request. If you need an executable for another platform, we can help you with that. (A zip file containing the package with an executable compiled for Windows can be downloaded here. Windows users can also download Python for Windows from http://www.python.org/download in order to use the Python scripts included with ezSpectrum)
The user manual can also be downloaded separately here
Source code can be found here.
To install the Linux version, execute:
Please contact Professor Anna I Krylov (firstname.lastname@example.org) and Vadim Mozhayskiy (email@example.com) if you have suggestions, questions, or bugs to report.
To acknowledge ezSpectrum, use the following citation:
Please also acknowledge iOpenShell:
ezSpectrum translated to Bellorussian: courtesy of Bohdan Zograf.
ezSpectrum translated to Polish: courtesy of Valeria Aleksandrova.