화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.2, 671-679, 2001
An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B-2 molecule
A general scheme is presented for the calculation of excitation energies using the standard coupled cluster hierarchy and a simple implementation is described for the higher standard models. An error analysis is performed to find to what order excitation energies in different coupled cluster models are correct. The analysis includes both the standard coupled cluster hierarchy as well as the approximate models and considers excitations to states that are dominated by one, two, and three electron replacements compared to the reference state. Calculations are presented up to the quadruple excitation level for the open shell B-2 molecule using an excited closed shell state as reference state to emphasize the usefulness of the order analysis. The coupled cluster excitation energies are compared to full configuration interaction results.