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最新版 VIBRATZ  V2.1  for Windows, Macintosh and Linux

 相關軟體  ATOMS│SHAPE│VIBRATZ│CRYSCON

This program will do a complete normal-coordinate calculation on any molecule or crystal, using traditional valence force constants and/or Urey-Bradley force constants.

Input is:
1) the space group for crystals or polymers or the point group for molecules, selected from complete lists;
2) unit-cell parameters for crystals;
3) coordinates of the atoms, either a symmetry-unique set or all atoms;
4) specifications for force constants in terms of atom types (typically atomic numbers) and bond distance and angle limits.

The calculation is ultimately done in Cartesian coordinates, not internal coordinates, so there is no need to limit the number of force constants or to provide redundancy equations. Force-constant specifications can be easily transferred between structures. Forces may also be entered in the form of a Cartesian matrix, so that any (short-range) potential-energy function may be used.

Input data can be read from files with many crystallographic and molecular formats (see File Formats Supported).

Output is:
1) a complete list of frequencies of the fundamental vibrational modes (optical or kappa=0 modes in the case of crystals);
2) atomic motions in each mode;
3) potential-energy distribution;
4) plot of the structure with atomic motions;
5) synthetic infrared and Raman spectra.

VIBRATZ for Windows will run on any 32-bit Windows operating system. VIBRATZ for Mac will run on OS 8/9 or OS X (PPC and INTEL versions both supplied).
VIBRATZ for Linux/GTK is for Intel x86.
　

VIBRATZ 2.0 has many additions, including: improved least-squares methods; Badger's rule variation of bond forces; new atom-by-atom options for force specification; potential-energy-distribution curves; z-matrix input for atomic positions and display of observed spectra.

New for V2.1. Multiple isotope configurations and conversion of Cartesian forces from GAUSSIAN or other programs to valence (internal) forces.