What is ab-initio Calculation?

What is Ab-initio Calculation

• Defintion: A method of calculating atomic & molecular structure directly from the first principles of quantum mechanics, without using quantities derived from experiment (such as Ionizationenergies found by spectroscopy) as parameters.

• Ab-initio Calculation require a large amount of numerical computation; the amount of computing time required increases rapidly as the size of atom or molecule increases.
  The development of computing power has enabled the properties of both small and large molecules to be calculated acurately. So this form of calculation can now replace semi-empirical calculations.

• Ab-initio Calculation can e.g: be used to determine the bond lengths and bond angles of molecules by calculating the total energy of the molecule for a variety of geometries and finding which conformation has the lowest.

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ab-initio Calculation ab-initio Calculation Definition How To Real Success What is ab-initio Calculation October 11, 2017