1 / 3

The X-Pol Potential Based on Three Hierarchical Approximations

The X-Pol Potential Based on Three Hierarchical Approximations. (1) Hartree product of Slater determinant of fragments - Internal energies are determined by QM Each fragment has its own SCF - Completely linear scaling. The X-POL Potential.

cala
Télécharger la présentation

The X-Pol Potential Based on Three Hierarchical Approximations

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. The X-Pol PotentialBased on Three Hierarchical Approximations • (1) Hartree product of Slater determinant of fragments - Internal energies are determined by QM Each fragment has its own SCF - Completely linear scaling

  2. The X-POL Potential • (2) Interactions are determined by QM/MM Hartree-Fock Theory for the “QM” H: 1e integral due to QM core charge L: qm/mm integral due to charges J : Coulomb integral K : Exchange Integral

  3. The X-Pol Potential • (3) Applying Neglect Diatomic Differential Overlap (NDDO) approximation for determining the wave functions: • HF equation can be written in terms of atom pairs. • Electronic integrals are evaluated analytically using a basis set or by Dewar-Thiel multipole expansions. • All electronic integrals can be parametrized in exactly the same way MM-force fields are developed. • Computationally fast.

More Related