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- Semiempirical quantum chemistry methods

PM3 (chemistry)

PM3, or Parametric Method 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Ov

Extended Hückel method

The extended Hückel method is a semiempirical quantum chemistry method, developed by Roald Hoffmann since 1963. It is based on the Hückel method but, while the original Hückel method only considers pi

Semi-empirical quantum chemistry method

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

MINDO

MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the

Pariser–Parr–Pople method

In molecular physics, the Pariser–Parr–Pople method applies semi-empirical quantum mechanical methods to the quantitative prediction of electronic structures and spectra, in molecules of interest in t

SINDO

SINDO, is one of many semi-empirical quantum chemistry methods. It stands for symmetric orthogonalised INDO and was developed by K. Jug and coworkers. Like MINDO, it is a development of the INDO metho

SAM1

SAM1, or "Semiempirical ab initio Model 1", is a semiempirical quantum chemistry method for computing molecular properties. It is an implementation the general Neglect of Differential Diatomic Overlap

AM1*

AM1* is a semiempirical molecular orbital technique in computational chemistry. The method was developed by Timothy Clark and co-workers (in Computer-Chemie-Centrum, Universität Erlangen-Nürnberg) and

MNDO

MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomi

CNDO/2

CNDO is the abbreviation for Complete Neglect of Differential Overlap, one of the first semi empirical methods in quantum chemistry. It uses two approximations:
* core approximation - only the outer

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 (CNDO/2) method intr

Austin Model 1

Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap

ZINDO

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 w

NDDO

In computational chemistry, NDDO (neglect of diatomic differential overlap) is a formalism that was first introduced by John Pople and it is now the basis of most successful semiempirical methods. Whi

Hückel method

The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory pred

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