Relations between ab initio Hartree-Fock non-singlet instabilities and electric dipole polarizabilities have been investigated by studying the H2 dissociation using the minimal STO-3G and Sadlej polarized atomic basis sets. Particular attention is paid to the effects of including the electron correlation via unrestricted Hartree-Fock, Møller-Plesset, configuration interaction, and coupled cluster techniques.
|Number of pages||12|
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 20 Feb 1995|