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- Alexander Artemyev, Anton Bibikov, Valentin Zayets, Igor Bodrenko
- The Journal of chemical physics
- 2005

Within the resolution of the identity (RI) method, the convergence of the Hartree-Fock (HF) total molecular energy and the multipole moments in the course of the combined regular expansion of the molecular and auxiliary (RI) basis sets is studied. Dunning's cc-pVXZ series is used for both the molecular and the RI basis sets. The results show the calculated… (More)

- Igor Bodrenko, Marek Sierka, Eduardo Fabiano, Fabio Della Sala
- The Journal of chemical physics
- 2012

We present an extension of the charge-dipole model for the description of periodic systems. This periodic charge-dipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge- and dipole-type gaussian basis functions. The long-range electrostatic interaction is efficiently described by means of the… (More)

- Igor Bodrenko, Fabio Della Sala
- The Journal of chemical physics
- 2013

We extend the periodic charge-dipole electrostatic model, see I. V. Bodrenko, M. Sierka, E. Fabiano, and F. Della Sala, J. Chem. Phys. 137, 134702 (2012), to include a kinetic-exchange-correlation (KXC) correction. The KXC correction is approximated by means of an extended-Hückel-type formula, it is exact in the infinite jellium model and it is also… (More)

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