dorsal/arxiv
View SchemaAnalytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
| Authors | K. Doll, R. Dovesi, R. Orlando |
|---|---|
| Categories | |
| ArXiv ID | physics/0512172 |
| URL | https://arxiv.org/abs/physics/0512172 |
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 accuracy.
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"abstract": "Analytical Hartree-Fock gradients with respect to the cell parameter have\nbeen implemented in the electronic structure code CRYSTAL, for the case of one\nand two-dimensional periodicity. As in most molecular codes, Gaussian type\norbitals are used to express the wavefunction. Examples demonstrate that the\ngradients have a good accuracy.",
"arxiv_id": "physics/0512172",
"authors": [
"K. Doll",
"R. Dovesi",
"R. Orlando"
],
"categories": [
"physics.comp-ph",
"physics.chem-ph"
],
"title": "Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions",
"url": "https://arxiv.org/abs/physics/0512172"
},
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