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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.

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The X-Pol Potential Based on Three Hierarchical Approximations

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  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.

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