dorsal/arxiv
View SchemaImplementation of analytical Hartree-Fock gradients for periodic systems
| Authors | K. Doll |
|---|---|
| Categories | |
| ArXiv ID | physics/0102049 |
| URL | https://arxiv.org/abs/physics/0102049 |
| DOI | 10.1016/S0010-4655(01)00172-2 |
Abstract
We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and unrestricted Hartree-Fock gradients have been implemented. A comparison with numerical derivatives shows that the forces are highly accurate.
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"date_created": "2026-03-02T18:00:35.183000Z",
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"abstract": "We describe the implementation of analytical Hartree-Fock gradients for\nperiodic systems in the code CRYSTAL, emphasizing the technical aspects of this\ntask. The code is now capable of calculating analytical derivatives with\nrespect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions\n(i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and\nunrestricted Hartree-Fock gradients have been implemented. A comparison with\nnumerical derivatives shows that the forces are highly accurate.",
"arxiv_id": "physics/0102049",
"authors": [
"K. Doll"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1016/S0010-4655(01)00172-2",
"title": "Implementation of analytical Hartree-Fock gradients for periodic systems",
"url": "https://arxiv.org/abs/physics/0102049"
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