two-electron repulsion integrals

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• Zero-differential overlap — is an approximation that is used to ignore certain integrals, usually two electron repulsion integrals, in Semi empirical quantum chemistry methods quantum chemistry molecular orbital methods.If the molecular orbitals mathbf{Phi} i are expanded… …   Wikipedia

• 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 (NDDO) integral approximation, and is… …   Wikipedia

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• NDDO — stands for neglect of diatomic differential overlap. The formalism was first introduced by John Pople and it is now the basis of most successful semiempirical methods. While INDO added all one centre two electron integrals to the CNDO/2 formalism …   Wikipedia

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• Molecular Hamiltonian — In atomic, molecular, and optical physics as well as in quantum chemistry, molecular Hamiltonian is the name given to the Hamiltonian representing the energy of the electrons and nuclei in a molecule. This Hermitian operator and the associated… …   Wikipedia

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