Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.
The accuracy of geometries and harmonic vibrational frequencies is evaluated for two equation-of-motion ionization potential coupled-cluster methods including CC3 and CCSDT-3 triples corrections. The first two Sigma states and first Pi state of the N2 +, CO+, CN, and BO diatomic radicals are studied. The calculations show a tendency for the CC3 variant to overestimate the bond lengths and to underestimate the vibrational frequencies, while the CCSDT-3 variant seems to be more reliable. It is also demonstrated that the accuracy of such methods is comparable to sophisticated traditional multireference approaches and the full configuration interaction method.
Bomble
Yannick J
YJ
Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, University of Texas at Austin, Austin, Texas 78712, USA.
Saeh
Jamal C
JC
Stanton
John F
JF
Szalay
Péter G
PG
Kállay
Mihály
M
Gauss
Jürgen
J