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A new electronic structure model is developed in which the ground stateenergy of a molecular system is given by a Hartree-Fock-like expression withparametrized one- and two-electron integrals over an extended (minimal +polarization) set of orthogonalized atom-centered basis functions, thevariational equations being solved formally within the minimal basis but theeffect of polarization functions being included in the spirit of second-orderperturbation theory. It is designed to yield good dipole polarizabilities andimproved intermolecular potentials with dispersion terms. The molecularintegrals include up to three-center one-electron and two-center two-electronterms, all in simple analytical forms. A method to extract the effectiveone-electron Hamiltonian of nonlocal-exchange Kohn-Sham theory from thecoupled-cluster one-electron density matrix is designed and used to get itsmatrix representation in a molecule-intrinsic minimal basis as an input to theparamtrization procedure -- making a direct link to the correlated wavefunctiontheory. The model has been trained for 15 elements (H, Li--F, Na--Cl, 720parameters) on a set of 5581 molecules (including ions, transition states, andweakly-bound complexes) whose first- and second-order properties were computedby the coupled-cluster theory as a reference, and a good agreement is seen. Themodel looks promising for the study of large molecular systems, it is believedto be an important step forward from the traditional semiempirical modelstowards higher accuracy at nearly as low a computational cost.

A new parametrizable model of molecular electronic structure