A study of factors affecting the accurac of combined calculation methods |
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Authors: | R R Syrlybaeva I V Vakulin R F Talipov |
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Institution: | Materials Science International Services GmbH, 800749, 70507 Stuttgart, Germany |
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Abstract: | By the example of combined calculation methods (CCMs) corresponding to calculations in MP4/6–311+G(fd,p)//MP2/6-31G(d,p) and MP4/aug-cc-pvTZ//MP2/cc-pvDZ approximations the factors affecting their accuracy are considered. By total energy calculations
made for a number of compounds it is shown that the accuracy of CCMs reduces when valence double- and triple-split basis sets
are applied together, and also when different methods are used to allow for electron correlation. The use of empirical corrections
taking into account the character of the electron distribution in a molecule allows an enhancement of the accuracy of CCMs.
The mentioned factors taken into account enable us to obtain CCM, for which the mean absolute deviation of calculation data
is 1.0 kJ/mol and the largest maximum deviation is 8.0 kJ/mol in the total energy calculation in the MP4/6-311+G(f,d,p) approximation. |
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