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Ghillemijn D.,Ghent University | Bultinck P.,Ghent University | Van Neck D.,Ghent Brussels Quantum Chemistry and Molecular Modeling Alliance | Van Neck D.,Ghent University | Ayers P.W.,McMaster University
Journal of Computational Chemistry | Year: 2011

Based on the so-called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld-I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly that the promolecular densities integrate to the same number of electrons as the AIM densities. This new weight function leads to a new iterative AIM scheme, and the resulting operative scheme is examined and discussed. The final results indicate that the newly proposed method does not perform as well as the Hirshfeld-I method. Copyright © 2011 Wiley Periodicals, Inc. Source


Vanfleteren D.,Ghent Brussels Quantum Chemistry and Molecular Modeling Alliance | Vanfleteren D.,Ghent University | Ghillemijn D.,Ghent Brussels Quantum Chemistry and Molecular Modeling Alliance | Ghillemijn D.,Ghent University | And 7 more authors.
Journal of Computational Chemistry | Year: 2011

For the Hirshfeld-I atom in the molecule (AIM) model, associated single-atom energies and interaction energies at the Hartree-Fock level are efficiently determined in one-electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partitioning of the underlying one-electron density matrix (1DM). Starting from the Hirshfeld-I AIM model for the electron density, the molecular 1DM is partitioned with a previously introduced double-atom scheme (Vanfleteren et al., J Chem Phys 2010, 132, 164111). Single-atom density matrices are constructed from the atomic and bond contributions of the double-atom scheme. As the Hartree-Fock energy can be expressed solely in terms of the 1DM, the partitioning of the latter over the AIM naturally leads to a corresponding partitioning of the Hartree-Fock energy. When the size of the molecule or the molecular basis set does not grow too large, the method shows considerable computational advantages compared with other approaches that require cumbersome numerical integration of the molecular energy integrals weighted by atomic weight functions. Copyright © 2011 Wiley Periodicals, Inc. Source

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