Ab initio Methods The Hartree-Fock Approach

The alternative to semi-empirical methods is the full self-consistent calculation or the so-called ab initio approach it is based on computing of all integrals appearing on Eq. (4.281), yet with the atomic Slater t5rpe orbitals (STO), exp(-ar), being replaced by the Gaussian t5rpe orbitals (GTO) (Boys, 1950)  

Note that such calculation assumes the total wave function as a single Slater determinant, while the resultant molecular orbital is described as a linear combination of the atomic orbital basis functions (MO-LCAO). Multiple Slater determinants in MO description projects the configurationally and post-HF methods, and will not be discussed here. 

Quantum Nanochemistry-Volume I Quantum Theory and Observability 

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