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of the hour:
Daniel Hießl
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OS: Linux, ...
License: Freeware
The program package SNF has been developed for the calculation of vibrational spectra.
Infrared, Raman, and VROA spectra can be obtained using the harmonic approximation for the frequencies and the double harmonic approximation for the intensities.
Vibrational frequencies are determined using numerical differentiation of analytical gradients of the total electronic energy, while infrared, Raman, and VROA intensities are obtained by numerical differentiation of dipole moments and (generalized) polarizability tensor components with respect to nuclear coordinates.
SNF takes maximum advantage of the molecular point group. All required single-point calculations can be performed using coarse-grained parallelization (PVM and MPI) with automatic load-balancing.
Features:
Improved and more user-friendly installation facilities
Calculation of Vibrational Raman Optical Activity (VROA) spectra
Direct calculation of selected IR, Raman and VROA intensities only
Molpro interface (for MCSCF)
RICC2 possible within SNF/Turbomole interface
Characterization of stationary points on excited-state surfaces for SNF/Turbomole interface
Improved interfaces to Gaussian and ADF
Serial version available
Automatic test suite available for all interfaces
Separate tool for plotting spectra (especially suited for VROA)
http://www.reiher.ethz.ch/software/snf
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