TY - JOUR
T1 - Coupled cluster calculations for the BC molecule using numerical correlation orbitals
AU - Oliphant, Nevin
AU - Adamowicz, Ludwik
PY - 1990/4/27
Y1 - 1990/4/27
N2 - Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.
AB - Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.
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U2 - 10.1016/0009-2614(90)85116-T
DO - 10.1016/0009-2614(90)85116-T
M3 - Article
AN - SCOPUS:0012273693
SN - 0009-2614
VL - 168
SP - 126
EP - 130
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2
ER -