Semi-Empirical molecular orbital method: Initial Impressions (Updated)

Two development ideas of molecular orbital theory:

1. Development to rapid computing – a larger system can be calculated

2. Development to precise calculations

Term:semiempirical implementations of MO semi-empirical molecular orbital method

The core idea of a semi-empirical approach: a variety of simplified long-term determinants

The specific form of a semi-empirical approach:

1.eht:extended Hückel theory extended Hugh Kerr theory

2.cndo:complete neglect of differential overlap and similar ideas indo and Mindo, Sindo, etc.

3.nddo:neglect of diatomic differential overlap and specific mndo, AM1, PM3, etc.

The only base group that is involved in the semi-empirical method is sto (to be proved), so the semi-empirical calculation does not need to set the base group.

Semi-Empirical molecular orbital method: Initial Impressions (Updated)