Molecular integral evaluation

Orbitals Core, Valence, Polarization, and Diffuse Basis Sets Molecular Integral Evaluation. 

Raffenetti, R.C. General contraction of Gaussian atomic orbitals core, valence, polarization, and diffuse basis sets Molecular integral evaluation, J. Chem. Phys. 1973, 58,4452. 

To speed up molecular integral evaluation. Boys proposed in 1950 the use of Gaussian-type functions (GTFs) instead of STOs for the atomic orbitals in an LCAO wave function. A Cartesian Gaussian centered on atom b is defined as... 

R. C. Raffenetti, /. Chem. Phys., 58,4452 (1973). General Contraction of Gaussian Atomic Orbitals Core, Valence, Polarization and Dif se Basis Sets Molecular Integral Evaluation. 

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