However, on the scale of factors that will introduce error to the final results, this factor is not as significant as others. A larger contributor to error is the initial description of the electronic structure of the isolated atoms in the compound. These descriptions are known as a basis set. Most researchers use Gaussian type basis sets which describe orbitals as linear combinations of Gaussian functions with varying coefficients. Another source of error is the level of treatment of perturbation on the system from correlation effects.
Different methods exist for factoring it in.
I am applying various levels of perturbation treatment to correct correlation effects in my research so as to evaluate their accuracy. A new task has been added to my research. I will also compare the DNC method with a new perturbation treatment that will evaluate perturbation to the n th level, were n is any positive integer. It utilizes a matrix form of the Hamiltonian operator, so I will have to brush up on my matrix algebra skills.