January 2, 2019
Journal Article

Green’s function coupled cluster formulations utilizing extended inner excitations

Karol Kowalski
Bo Peng
In this paper we analyze new approximations of the Green’s function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be categorized as GFCC-i(n, m) method, where the excitation level of the inner auxiliary operators (m) used to describe the ionization potentials and electron affinities effects in the N -1 and N +1 particle spaces is higher than the excitation level (n) used to correlate the ground-state coupled cluster wave function for the N-electron system.

Revised: January 2, 2019 | Published: December 7, 2018

Peng B., and K. Kowalski. 2018. "Green’s function coupled cluster formulations utilizing extended inner excitations." Journal of Chemical Physics 149, no. 21:214102. PNNL-SA-136088. doi:10.1063/1.5046529