Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions |
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| Authors: | K. Doll R. Dovesi R. Orlando |
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| Affiliation: | (1) Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstraße 3, D-38106 Braunschweig, Germany;(2) Dipartimento di Chimica IFM, Università di Torino, Via Giuria 5, I-10125 Torino, Italy |
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| Abstract: | Analytical Hartree–Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one- and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are used to express the wavefunction. Examples demonstrate that the gradients have a good. |
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| Keywords: | Hartree-Fock Cell gradient Periodic systems Crystal |
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