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Errors in ab initio calculations

As mentioned in previous section for small distances between interacting molecules the methods of computational chemistry must be applied for calculation of any property of a supermolecule. It should be pointed the main sources of errors in ab initio calculations ... [Pg.12]

However, this convergence is not monotonic. Sometimes, the smallest calculation gives a very accurate result for a given property. There are four sources of error in ab initio calculations ... [Pg.28]


See other pages where Errors in ab initio calculations is mentioned: [Pg.689]   
See also in sourсe #XX -- [ Pg.557 ]

See also in sourсe #XX -- [ Pg.525 ]




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