周期系统解析Hartree-Fock梯度的实现
Implementation of analytical Hartree-Fock gradients for periodic systems
摘要：
我们描述了执行分析哈特里-福克梯度周期性系统的代码水晶，强调这项任务的技术方面。该代码现在能够计算分析衍生物相对于系统的核坐标周期在0，1，2和3维（即分子，聚合物，平板和固体）。封闭壳层限制和非限制Hartree-Fock梯度都已实现。与数值导数的比较表明，力是高度精确的。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
