SNF - the program for the quantum chemical calculation of vibrational spectra

maintained by  J. Neugebauer, C. Herrmann, S. Luber, M. Reiher 

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.

NEW FEATURES in SNF 4.0.0:

• 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)

Cite this work as:

• J. Neugebauer, M. Reiher, C. Kind, B. A. Hess, J. Comput. Chem. 23 2002, 895-910.
  

Currently supported program packages for calculation of primary data:

DALTON TURBOMOLE ADF MOLPRO GAUSSIAN

Alles Material Copyright © by Laboratorium für Physikalische Chemie, ETH Zürich, 2007.

All material is Copyright © by Laboratory of Physical Chemistry, ETH Zurich, 2007.