Introduction
ΖΕΥΣ (zeus) is the package to perform new generation semi-empirical solid state calculations of silica polimorphs including zeolites and related systems in the basis of local atomic orbitals written by D.D. Raenko and A.L. Tchougréeff.
Programming is based upon our library CARTESIUS_FORT.
The most impotrant feature of the ΖΕΥΣ package is that it produces the full description of the electronic structure of a crystal. Some additional features are:
- User can specify his own core charges, core attraction parameters, resonance parameters and STO orbital exponents;
- symmetrization of the density matrix is possible if required;
- some other goodies...
Resources: The program is accessible for the registered users of the NetLaboratory system. Please visit the (pre)registaration web page and check this (and may be others which might be of interest for you) package.
Documentation:
A short ΖΕΥΣ reference is available on-line.
Publications: when using this program please quote
- In preparation
