SCIGRESS - Computational Tools - ZINDO
ZINDO (Professor M. C. Zerner's Intermediate Neglect of Differential Overlap program) was developed at the University of Florida Quantum Theory Project. SCIGRESS provides access to ZINDO methods through a Windows environment.
ZINDO provides three different valence electron-only semi-empirical models: IEHT, CNDO, and INDO. IEHT (Iterative Extended Hückel) is similar to the standard Extended Hückel method used in SCIGRESS, but includes a charge iterative step. IEHT should only be used for single point energy calculations. CNDO (Complete Neglect of Differential Overlap) and INDO (Intermediate Neglect of Differential Overlap) methods were developed by Professor John Pople. Interested readers are encouraged to read Prof. Pople's well-known book for a valuable introduction to the fundamental theory behind semiempirical methods.
ZINDO is provided with two different procedures: a method for computing spectroscopic properties (electronic spectra) and a method of computing molecular geometries (conformations and structures). ZINDO computes semi-empirical quantum mechanical values for properties and spectra of molecules.
Use ZINDO to compute:
- Optimum geometries.
- A map showing the optimization pathway.
- Bond orders.
- Partial charges.
- Dipole moments.
- Molecular orbitals and orbital energies.
- Ionization potentials and electron affinities.
- Electronic spectra.
- Transition states.
- Effects of solvation.