ZINDO is a semi-empirical electronic structure program that has been parameterized for spectroscopic properties of molecules. It provides a number of model Hamiltonians that, depending upon the desired property, can be chosen by the user.
 

ZINDO is available within the Quantum Mechanics Workbench.

Overview

ZINDO is a semi-empirical electronic structure program that has been parameterized for spectroscopic properties of molecules. It provides a number of model Hamiltonians that, depending upon the desired property, can be chosen by the user.

One can explore either ground state or excited state properties including UV-visible spectra, stationary geometries of molecules, or transition states of chemical reactions. Due to the approximate nature of these Hamiltonians, the time required to run a ZINDO calculation is only a fraction of that required by first principles programs. This method can be applied to a wide range of molecules including organic, inorganic, polymer, and organometallic compounds. ZINDO offers certain unique capabilities not available in other semi-empirical packages.

Features

  • Parameterized to calculate spectroscopic and structural properties of molecules including organic, inorganic, and transition metal compounds.
  • Offers a variety of model Hamiltonians: EHT, CNDO/1, CNDO/2, INDO/1, INDO/2
  • Parameters for all 1st and 2nd row transition metals, main group elements through Cl, and K, Ca, Se and Br
  • SCF single-point energies and geometry optimization for the ground state as well as transition states
  • CI single-point energies for ground and excited state conformations (UV-visible spectra)
  • Optical properties, such as UV-visible spectra, and frequency-dependent polarizabilities and hyperpolarizabilities (methods used: RDA, RPA)
  • Sophisticated solvation effects and effects of external fields for ground and excited states
  • Levels of theory include RHF, ROHF, UHF, PUHF (spin Projected UHF), CIS, Rumer CI (beyond the singlet level of excitation), perturbative approach (MP2)
  • Multiple moment up to hexadecapole
 




实验室地址;北京市海淀区中关村北一街2号 邮编:100190
电话:010-82615007 传真:010-62569349
e-mail:xucy@iccas.ac.cn