Lecture: ab initio Methods Appendix:Cartesian Gaussians and Properties

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Advantages:

  1. Product of two Gaussians on two centers is one Gaussian on new center

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  2. Integrals are analytic
  3. Integrals can be evaluated using Rys polynomials
  4. Integrals can be done over "shells"

Properties of Gaussians

let

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where

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eqnarray489

can represent any function as linear combination of Gaussians

"contracted" basis functions (linear combination of primitives)

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Author: Ken Flurchick