ZINDO
Encyclopedia
ZINDO is a semi-empirical quantum chemistry method
used in computational chemistry
. It is a development of the INDO
method. It stands for Zerner's Intermediate Neglect of Differential Overlap, as it was developed by Michael Zerner
. Unlike INDO
which was really restricted to organic molecules and those containing the atoms B to F, ZINDO covers a wide range of the periodic table
, even including the rare earth element
s. There are two distinct versions of the method:-
The original program from the Zerner group is not widely available but the method is implemented in HyperChem and, in part, in GAUSSIAN
.
To obtain good results, it is frequently necessary to fit the parameters to a given molecule, thereby making it ideal only in semi-empirical calculations. In contrast, ab initio packages, such as GAUSSIAN, gained popularity because they would always produce the same results for a given input, even if the results were sometimes inaccurate.
Semi-empirical quantum chemistry methods
Semi-empirical quantum chemistry methods are based on the Hartree-Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree-Fock method without the...
used in computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
. It is a development of the INDO
INDO
INDO stands for Intermediate Neglect of Differential Overlap. It is a semi-empirical quantum chemistry method that is a development of the complete neglect of differential overlap method introduced by John Pople...
method. It stands for Zerner's Intermediate Neglect of Differential Overlap, as it was developed by Michael Zerner
Michael Zerner
Michael Zerner was an American physicist, professor at the University of Florida from 1982 to 2000.- External links :...
. Unlike INDO
INDO
INDO stands for Intermediate Neglect of Differential Overlap. It is a semi-empirical quantum chemistry method that is a development of the complete neglect of differential overlap method introduced by John Pople...
which was really restricted to organic molecules and those containing the atoms B to F, ZINDO covers a wide range of the periodic table
Periodic table
The periodic table of the chemical elements is a tabular display of the 118 known chemical elements organized by selected properties of their atomic structures. Elements are presented by increasing atomic number, the number of protons in an atom's atomic nucleus...
, even including the rare earth element
Rare earth element
As defined by IUPAC, rare earth elements or rare earth metals are a set of seventeen chemical elements in the periodic table, specifically the fifteen lanthanides plus scandium and yttrium...
s. There are two distinct versions of the method:-
- ZINDO/1 - for calculating ground state properties such as bond lengths and bond angles.
- ZINDO/S (sometimes just called INDO/S) - for calculating excited states and hence electronic spectra.
The original program from the Zerner group is not widely available but the method is implemented in HyperChem and, in part, in GAUSSIAN
GAUSSIAN
Gaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...
.
To obtain good results, it is frequently necessary to fit the parameters to a given molecule, thereby making it ideal only in semi-empirical calculations. In contrast, ab initio packages, such as GAUSSIAN, gained popularity because they would always produce the same results for a given input, even if the results were sometimes inaccurate.