Xaim is a X11 Motif graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules developed by Prof. R.F.W. Bader and coworkers.
The two programs currently interfaced are:
FLOPO , the program that makes plots of molecular distribution functions such as molecular orbitals, electronic density, Laplacian, kinetic energy density, fermi hole density and density difference maps.Xaim-FLOPO interface generates the information required to make contour plots, i.e. 2D maps of
several molecular distribution functions (a 3D module is planned). Plot parameters are easily specified:
the plot plane may be defined in different ways, default contour values may be fully override, etc.
Three output formats are currently generated: on a X-Window screen and GIF and Postscript files.
Xaim uses a single file as input: the WFN file. This file contains the molecular geometry, basis set functions description and molecular orbitals. It can be directly obtained from an ADF or GAUSSIAN run or easily generated from other packages.
Gaussian and Slater basis sets are thus supported.Xaim is distributed in binary form free of charge. The distribution file includes the binaries for Xaim, EXTREME and FLOPO and some additional files.
- For Gaussian basis sets, s,p,d and f functions are available.
- For Slater basis sets the following functions are coded:
1s, 2s, 3s, 4s, 5s, 6s and 7s
2p, 3p, 4p, 5p, 6p and 7p
3d, 4d, 5d and 6d
4f and 5f
If you wish to use Xaim , press the download button and follow the instructions.
Thanks for your interest in Xaim
Designed and Programmed by:
|José Carlos Ortiz Alba||Carles Bo Jané|
de Química Física i Inorgànica
Universitat Rovira i Virgili C. Marcel.lí Domingo s/n
43007 - Tarragona (Spain)