화학공학소재연구정보센터
Chemical Physics Letters, Vol.361, No.3-4, 298-306, 2002
Full effect of triples in a valence universal multi-reference coupled cluster calculation
Full three-electron coupled cluster (CC) operators (triples) along with all singles and doubles are included in a valence universal multi-reference CC calculation to estimate the change in the correlation effect for ionization potential (IP) calculations. We study the vertical IN of two typical systems, N-2 and CO, which go in the opposite direction, i.e., the results were worsened on inclusion of triples when working with relatively smaller basis. However, upon reaching the basis set saturation the expected trend in the results is observed and they are close within 0.1 eV to experimental values almost in every IP. (C) 2002 Published by Elsevier Science B.V.