Reduction of computational requirements and trends for high accuracy description of molecular properties

COMP 236

Benjamin Mintz, bjm0037@unt.edu and Angela K. Wilson, akwilson@unt.edu. Department of Chemistry, University of North Texas, Box 305070, Denton, TX 76203-5070
The effect of truncating the basis set size for hydrogen has been examined for the correlation consistent basis sets (cc-pVnZ, where n = D(2), T(3), Q(4), 5), used in combination with the coupled cluster method, CCSD(T) (coupled cluster with single, double, and quasiperturbative triple excitations). Several first- and third-row molecules have been studied, and the impact of truncating the basis set, for the hydrogen atom, upon the structures and energies of these species has been examined and compared to the overall time saved in the calculations. The ability to extrapolate a series of truncated basis sets to the complete basis set (CBS) limit has also been addressed.