Charles W. Bauschlicher Jr., Byron H. Lengsfield III, et al.
The Journal of Chemical Physics
A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a 5p 4d 3f 2g 1h]+(1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6 cm-1 too small, when compared with experimental results. © 1993 American Institute of Physics.
Charles W. Bauschlicher Jr., Byron H. Lengsfield III, et al.
The Journal of Chemical Physics
Wolfram Koch, Bowen Liu, et al.
Angewandte Chemie International Edition in English
Wolfram Koch, Bowen Liu, et al.
The Journal of Chemical Physics
George C. Lie, Juergen Hinze, et al.
The Journal of Chemical Physics