TY - JOUR
T1 - Open-shell coupled-cluster theory applied to atomic and molecular systems
AU - Haque, Azizul
AU - Kaldor, Uzi
N1 - Funding Information:
* Supporled iu part by the US-Israel Foundation, Jerusalem
PY - 1985/6/21
Y1 - 1985/6/21
N2 - The open-shell coupled-cluster method is applied to 21 states of C, O, O2 and their ions. Only two-electron excitations (T2) are taken into account. Good agreement with experiment (better than 0.2 eV) is obtained for the ten excitation energies and seven of the eight ionization potentials calculated, the only exception being neutral O. It is conjectured that the omission of T3 is responsible for this error.
AB - The open-shell coupled-cluster method is applied to 21 states of C, O, O2 and their ions. Only two-electron excitations (T2) are taken into account. Good agreement with experiment (better than 0.2 eV) is obtained for the ten excitation energies and seven of the eight ionization potentials calculated, the only exception being neutral O. It is conjectured that the omission of T3 is responsible for this error.
UR - http://www.scopus.com/inward/record.url?scp=0000111919&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(85)85242-8
DO - 10.1016/0009-2614(85)85242-8
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AN - SCOPUS:0000111919
SN - 0009-2614
VL - 117
SP - 347
EP - 351
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -