TY - JOUR
T1 - High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
AU - Hirata, So
AU - Nooijen, Marcel
AU - Bartlett, Rodney J.
N1 - Funding Information:
S.H. would like to thank Professor Suehiro Iwata for generous allocation of computational resources at the Institute for Molecular Science. This work was supported by US Air Force Office of Scientific Research under Grant No. F49620-98-0116.
PY - 2000/10/6
Y1 - 2000/10/6
N2 - General-order equation-of-motion coupled-cluster methods for ionization potentials and electron affinities (IP-EOM-CC and EA-EOM-CC) are developed by employing a determinantal algorithm. With these, principal ionization potentials or electron affinities of diatomic molecules and the excitation energies of their ionized or electron-attached counterparts are computed across different approximations of the cluster operator and the ionization (electron-attachment) operator. IP-EOM-CC(2,2h-1p)=IP-EOM-CCSD and EA-EOM-CC(2,1h-2p)=EA-EOM-CCSD or EA-EOM-CC(2,2h-3p) prove to be well-balanced models for principal ionization potentials and electron affinities, whereas for the quantitative descriptions of non-Koopmans ionization or electron-attachment processes IP-EOM-CC(3,3h-2p)=IP-EOM-CCSDT and EA-EOM-CC(2,2h-3p) appear to be the minimal levels.
AB - General-order equation-of-motion coupled-cluster methods for ionization potentials and electron affinities (IP-EOM-CC and EA-EOM-CC) are developed by employing a determinantal algorithm. With these, principal ionization potentials or electron affinities of diatomic molecules and the excitation energies of their ionized or electron-attached counterparts are computed across different approximations of the cluster operator and the ionization (electron-attachment) operator. IP-EOM-CC(2,2h-1p)=IP-EOM-CCSD and EA-EOM-CC(2,1h-2p)=EA-EOM-CCSD or EA-EOM-CC(2,2h-3p) prove to be well-balanced models for principal ionization potentials and electron affinities, whereas for the quantitative descriptions of non-Koopmans ionization or electron-attachment processes IP-EOM-CC(3,3h-2p)=IP-EOM-CCSDT and EA-EOM-CC(2,2h-3p) appear to be the minimal levels.
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U2 - 10.1016/S0009-2614(00)00965-9
DO - 10.1016/S0009-2614(00)00965-9
M3 - Article
AN - SCOPUS:0001560746
SN - 0009-2614
VL - 328
SP - 459
EP - 468
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -