The CRYSTAL code
The structure of the CRYSTAL code is analysed. This code permits the calculation of the wavefunction and properties of crystalline systems, using a Hartree-Fock Linear-Combination-of-Atomic-Orbitals (HF-LCAO) approximation. Both the theory and the practical implementation of the equations are discussed.
Key wordsHartree-Fock Crystals Coulomb Series Exchange Series Reciprocal Space Integration Bipolar Approximation
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