TY - JOUR
T1 - Open-shell coupled-cluster method
T2 - Direct calculation of excitation energies
AU - Kaldor, Uzi
AU - Haque, Azizul
N1 - Funding Information:
* Supported in part by the US-Israel Foundation. ’ Present address: Department of Chemistry, Rochester, Rochester, NY 14627, USA.
PY - 1986/7/11
Y1 - 1986/7/11
N2 - An open-shell coupled-cluster method for the direct calculation of excitation energies is presented. As a first test, applications to atomic Be and Ne are carried out, with exact inclusion of T1 and T2, operators and lowest-order inclusion of T3. Quasicomplete model spaces are used. Two ionization potentials and 16 excitation energies are calculated. They all agree with experiment to 0.15 eV.
AB - An open-shell coupled-cluster method for the direct calculation of excitation energies is presented. As a first test, applications to atomic Be and Ne are carried out, with exact inclusion of T1 and T2, operators and lowest-order inclusion of T3. Quasicomplete model spaces are used. Two ionization potentials and 16 excitation energies are calculated. They all agree with experiment to 0.15 eV.
UR - http://www.scopus.com/inward/record.url?scp=0002855374&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(86)80142-7
DO - 10.1016/0009-2614(86)80142-7
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AN - SCOPUS:0002855374
SN - 0009-2614
VL - 128
SP - 45
EP - 48
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -