338 Database entries


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OS: Linux, ....

License: Freeware

Methods: HF, DFT

Single particle two-dimensional numerical functions (orbitals) are used to construct an antisymmetric many-electron wave function of the restricted open-shell Hartree-Fock model. The orbitals are obtained by solving the Hartree-Fock equations in the form of the coupled two-dimensional second-order (elliptic) partial differential equations (PDE). The Coulomb and exchange potentials are obtained as solutions of the corresponding Poisson equations. The PDEs are disretized by the 8th-order central difference stencil on a two-dimensional grid and the resulting large and sparse system of linear equations is solved by the (multicolour) successive overrelaxation method ((MC)SOR). The self-consistent-field iterations are interwoven with the (MC)SOR ones and orbital energies and normalization factors are used to monitor the convergence. The accuracy of solutions depends mainly on the grid and the system under consideration.