A study of factors affecting the accurac of combined calculation methods

Author： Syrlybaeva R. Vakulin I. Talipov R.

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.51, Iss.2, 2010-04, pp. : 211-216

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

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.