Extrapolation methods for complete basis sets
Project description
关于packaging_extrapolation
- 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达到CBS极限值。
安装方法
- 使用
pip命令安装：pip install packaging_extrapolation
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file packaging_extrapolation-0.0.6.tar.gz.
File metadata
- Download URL: packaging_extrapolation-0.0.6.tar.gz
- Upload date:
- Size: 12.2 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.9.13
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | fa52cdf4448e81472e4eded4350f6852e9ff505d6133fdf3aebb1ad2641caef1 |
|
| MD5 | 2d907cf263caa68add1b2ad1d098df72 |
|
| BLAKE2b-256 | 784f1397f5ea8002dfe8aa44fd50c44650d4ea0129d32c0d362edf34152ec7dc |
File details
Details for the file packaging_extrapolation-0.0.6-py3-none-any.whl.
File metadata
- Download URL: packaging_extrapolation-0.0.6-py3-none-any.whl
- Upload date:
- Size: 12.6 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.9.13
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | ea670866afcc63b23286f6321c2997ce263fbd55459a1c69647e91bafa2dd1ab |
|
| MD5 | 459c73384acaff86cbef406bbc7fee27 |
|
| BLAKE2b-256 | 7fa298c84220153d1477f55cbfd26f60b9aea671ddbc02b5b2056edbd853601c |
