Quadratic configuration interaction versus coupled-cluster theory: Importance of orbital

Hrusak, Jan; Ten-no, Seiichiro; Iwata, Suehiro
May 1997
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7185
Academic Journal
Calculates the potential energy surfaces, dipole moments and spectroscopic constants of the ground states of copper hydride and copper fluoride by means of several single reference many electron theories. Effect of the inclusion of perturbational triples to the computational method; Analyses of the calculated dipole moment based on the finite field method.


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