# Implementation of analytical Hartree-Fock gradients for periodic systems

Source: [Implementation of analytical Hartree-Fock gradients for periodic systems](<https://www.sota2.com/research/paper/68fa25952c2a3760193b1bc5>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T10:49:15.477Z

Authors: K. Doll

Published: 2001-02-16T09:24:05.000Z

## 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.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/physics/0102049>)

[PDF](<https://arxiv.org/pdf/physics/0102049.pdf>)