Ab initio calculations of dispersion coefficients for nucleic acid base pairs |
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Authors: | Haley Terence P Graybill Eric R Cybulski Slawomir M |
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Institution: | Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056, USA. |
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Abstract: | The results of ab initio calculations of two- and three-body dispersion coefficients for the four most important nucleic acid bases are reported. The isotropic as well as anisotropic coefficients were found by using the time-dependent Hartree-Fock approach and the aug-cc-pVDZ basis set. Single and double excitation coupled-cluster theory with noniterative treatment of triple excitations CCSD(T)] was used to find the values of static polarizabilities which were subsequently used to estimate the values of the CCSD(T) dispersion coefficients. A comparison of these estimated CCSD(T) dispersion coefficients with coefficients found by using empirical approaches based on atomic contributions revealed that the latter are not reliable. |
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