Capability details
What this helps you do
Dispatch QCSchema calculation requests to selected quantum-chemistry backends and collect structured results and computational provenance. Backends require separate installation and licenses.
Catalog editorial description
View description sources
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Research classification
Chemical sciences
View discipline evidence
editor · 2026-09-18 — 标准化量子化学计算输入输出和程序调用，归化学科学。
Who it is for
An intended audience has not been supplied. Check the original documentation for suitability and prerequisites.
How to use it
Follow upstream guidance and source conditions.
AIPOCH has not verified execution.
Read usage documentationInputs
- 分子、方法、基组、driver和后端标识组成的QCSchema输入。
Outputs
- 计算结果、性质与硬件/软件来源信息；本轮未执行。
Resource type
Tool
Access conditions
- 固定LICENSE为BSD 3-Clause；仅涵盖本库，不涵盖外部计算引擎。
- 必须具备相应外部程序或模块；支持后端不代表已安装、可授权使用或得到科学验证。BSD许可不扩展到Psi4等后端。
- Community indexing of this software or analysis workflow only. External models, datasets, services and third-party components have separate terms. Installation, scientific accuracy and suitability were not validated.
View usage information sources
Inputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Outputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Access conditions
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Documentation
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Sources & versions
- Reference role
- implementation
- Last successful public check
- 2026-09-22T08:38:13.528Z
- Latest public check attempt
- 2026-09-22T08:38:13.528Z · ok
- GitHub metrics
- Stars 211 · checked · latest attempt 2026-09-22T08:38:13.528Z (ok)
Forks 92 · checked · latest attempt 2026-09-22T08:38:13.528Z (ok) - Latest default-branch commit
- Unknown
- Source activity check
- missing · last successful check unknown · latest attempt 2026-09-22T08:38:13.528Z (unavailable)
- Source status
- Active at last observation
- License
- BSD-3-Clause
- Fixed commit
bf1b799c4a17010f679a4472bb1ec56492f2d0d9- Reference checked
- 2026-09-18
Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.
Related research
Dispatch QCSchema calculation requests to selected quantum-chemistry backends and collect structured results and computational provenance. Backends require separate installation and licenses.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.