Semi-empirical

A type of quantum mechanics chemical calculation that uses parameters derived

from experiments to simplify the calculation process.

NDO
Neglect of Differential Overlap. For semi-empirical quantum mechanics
calculations, this is a simplification that eliminates many of the integrals
describing the interactions of electrons. The CNDO method neglects the
calculation of all differential overlap integrals. Other NDO methods INDO,
MNDO/3, MNDO, and AM1) neglect some integrals.

CNDO
Complete Neglect of Differential Overlap (see NDO). This is the simplest of the
SCF methods for semi-empirical quantum mechanics calculations. It is useful for
calculating ground-state electronic properties of open- and closed-shell systems,
geometry optimization, and total energy. HyperChem uses CNDO/2.

INDO
Intermediate Neglect of Differential Overlap (see NDO). This is an SCF method for
semi-empirical quantum mechanics calculations. It improves on CNDO by
accounting for certain one-center repulsions between electrons on the same
atom. Useful for calculating ground-state electronic properties of open- and
closed-shell systems, geometry optimization, and total energy.

Hckel
A simple and approximate method for semi-empirical quantum mechanics
calculations. The Extended Hckel method used in HyperChem is useful only for
single point calculations, not for geometry optimization or molecular dynamic
calculations. Extended Hckel calculations produce qualitative or semiquantitative descriptions of molecular orbitals and electronic properties (for
example, net atomic charges and spin distributions). This is not a Self-Consistent
Field (SCF) method.

MINDO/3
Modified Intermediate Neglect of Differential Overlap. This is an SCF method for
semi-empirical quantum mechanics calculations. An extension of INDO, MINDO/3
uses parameters fit to experimental results, instead of accurate calculations.

Useful for large organic molecules, cations, and polynitro compounds. Calculates
electronic properties, geometry optimizations, and total energy.
MNDO
Modified Neglect of Diatomic Overlap. This is an SCF method for semi-empirical
quantum mechanics calculations. Useful for various organic molecules containing
elements from long rows 1 and 2 of the periodic table, but not transition metals.
Eliminates some errors in MINDO/3. Calculates electronic properties, optimized
geometries, total energy, and heat of formation.

MNDO/d
Modified Neglect of Diatomic Overlap for d-orbitals, an SCF method for semiempirical quantum mechanics calculations. MNDO/d is an extension of MNDO.
For atoms without d-orbitals it is equivalent to MNDO.

MP2
Configuration interaction (CI) is a systematic procedure for going beyond the
Hartree-Fock approximation. A different systematic approach for finding the
correlation energy is perturbation theory (Rayleigh-Schrdinger many-body
perturbation theory __ RSPT).
The application to N-electron molecular systems is sometimes called MllerPlesset (MP) perturbation theory. These methods, which can be terminated at
second (MP2), third (MP3), or fourth order (MP4), with these three being the most
frequently used in different ab initio programs, calculate the correlation energy
and rely on a good description of the virtual orbitals in the original SCF function.
The calculated total correlation energy is therefore quite dependent on the
quality of the basis set.
Mller-Plesset calculations do not give the full correlation energy, and MP2 is
estimated to give only about half of the total correlation energy. They, however,
are very fast in comparison with configuration interaction calculations and
appear to reproduce well the energetic effects of correlation. The MP2 method
probably represents the simplest approximation for the correlation energy.
HyperChem supports MP2 (second order Mller-Plesset) correlation energy
calculations using any available basis set. In order to save main memory and
disk space, the HyperChem MP2 electron correlation calculation normally uses a
so called "frozen-core" approximation, i.e., the inner shell (core) orbitals are
omitted. A setting in THE REGISTRY allows excitations from the core orbitals to
be included if necessary (melted core). Only the single point calculation is
available for this option.

PM3
A semi-empirical SCF method for chemical calculations.
PM3 is a
reparametrization of the AM1 method. PM3 and AM1 are generally the most
accurate methods in HyperChem. PM3 has been parameterized for many main
group elements and some transition metals.
ZINDO/1
Based on a modified version of INDO/1. You can use ZINDO/1 for calculating
energy states in molecules containing transition metals.

ZINDO/S
An INDO method parameterized to reproduce UV visible spectroscopic transitions
when used with singly-excited configuration interaction (CI) methods.
Use ZINDO/1 rather than ZINDO/S for geometry optimizations and comparisons
of total energies.