ABACUS原子轨道基组数据库

ABACUS原子轨道基组数据库适用于68个元素，其具有TZDP与DZP两套轨道配置，且具有100Ry与60Ry两种能量截断，分别适用于高低不同的精度需求，兼顾了高精度与高效率。该轨道库数据于中国科学技术大学生成，并通过了严格的DeltaDFT精度标准检验，在数万例的DFT计算测试中表现出极好的普适性与可迁移性。该轨道库的应用与测试结果表明基于该原子轨道的量子化学计算软件ABACUS具有很好的计算可信度与稳定性

The ABACUS Atomic Orbital Basis Set Database is applicable to 68 chemical elements, offering two sets of orbital configurations (TZDP and DZP) and two energy cutoffs (100 Ry and 60 Ry), which are respectively tailored for high and low precision requirements to balance high accuracy and computational efficiency. The data of this orbital basis library was generated at the University of Science and Technology of China, and validated against strict DeltaDFT accuracy standards. It has demonstrated excellent universality and transferability in tens of thousands of DFT calculation tests. Application and test results of this library show that the ABACUS quantum chemistry computational software based on these atomic orbitals exhibits excellent computational reliability and stability.