Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems

作者：Robinson James B^*; Knowles Peter J

来源：Journal of Chemical Physics, 2012, 137(5): 054301.

DOI：10.1063/1.4738758

We present a pilot application of the recently proposed quasi-variational coupled cluster method to the energies, polarizabilities, and second hyperpolarizabilities of model hydrogen chains. Relative to other single-reference methods of equivalent computational complexity, we demonstrate this method to be highly robust and especially useful when traditional coupled cluster theory fails to perform adequately. In particular, our results indicate it to be a suitable method for the black-box treatment of multiradicals, making it of widespread general interest and applicability.

• 出版日期2012-8-7