Extrapolation methods for complete basis sets
Project description
关于packaging_extrapolation
- 集成了量子化学中的部分外推法
- 由于量子化学的计算成本与基组相关，其随着基组序列逐渐递增。 本工具库以文献提出的外推公式所编写，使用Python语言。 通过输入两个水平的能量即可外推到CBS极限值。
安装方法
- 使用
pip命令安装：pip install packaging_extrapolation或者python3 -m pip install packaging_extrapolation - 请保持库的最新状态：
pip install --upgrade packaging_extrapolation - 安装完成后，请测试
src/packaging_extrapolation/examples中的实例脚本，是否可以得到结果。
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