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a simple compound method. The basic lacks of simple compound methods.

Most simple of compound methods is "two-step-by-step" calculation [213, 273]. Here Etotaιопределяется taking into account correlation contributions («метод_2», single point) in point PPE for which preliminarily in some, routinely big, basis («ba - зис_1») and at the weak account of electronic correlation or without this («метод_1») it it has been found equilibrium conformstion. A standard designation simple compound metoyo
Yes is «metod_2/bazis_2//metod_1/bazis_1» (for example, MP2/6-311G//HF/6-311G or CCSD/6-31G//HF/6-311G). This abbreviation says, that Etotatполучают «методом_2» in «базисе_2» for the geometry optimised «методом_1» in «базисе_1», thus in the second calculation ("metod_2/bazis_2") the geometry is not optimised. In a basis of "a simple compound method» the assumption lays, that found by means of "metod_1/bazis_1" the equilibrium geometry of a molecule coincides (or nearly so coincides) with equilibrium stroeyoniem the same molecule for the second step [273, 296]. In most cases such approach yields comprehensible results though it is necessary to remember, that optimisation at a stage «me - tod_2/bazis_2» is not manufactured.

4.6.2.

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A source: Turovtsev Vladimir Vladimirovich. Creation and application of a quantum mechanical model for calculating the thermodynamic properties of substances in a wide range of temperatures. Thesis for the degree of doctor of physico-mathematical sciences. Tver - 2014. 2014

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