Capability details
What this helps you do
Perform molecular electronic-structure calculations through a C++ quantum-chemistry core and Python interfaces.
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 — 原始README明确ab initio量子化学与分子性质模拟。
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
- README区分Psithon的job.in与PsiAPI的Python脚本入口；具体分子、基组和方法需按对应版本手册配置。
Outputs
- 选定电子结构计算的分子性质结果；未验证精度或规模宣称。
Resource type
Tool
Access conditions
- 固定README明确GNU LGPL version3，恢复后已补读同一提交COPYING.LESSER全文，内容为LGPLv3；第三方组件仍独立核查。
- 已补读COPYING.LESSER；第三方组件许可、C++/Python依赖及平台/规模兼容性未逐项审计或实测。
- 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
- 2026-09-22T08:38:11.569Z
- Latest public check attempt
- 2026-09-22T08:38:11.569Z · ok
- GitHub metrics
- Stars 1,223 · checked · latest attempt 2026-09-22T08:38:11.569Z (ok)
Forks 512 · checked · latest attempt 2026-09-22T08:38:11.569Z (ok) - Latest default-branch commit
- Unknown
- Source activity check
- missing · last successful check unknown · latest attempt 2026-09-22T08:38:11.569Z (unavailable)
- Source status
- Active at last observation
- License
- LGPL-3.0
- Fixed commit
1cef8222bc5ed3c9a9ca80f180e438ab5c46c50f- 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
Perform molecular electronic-structure calculations through a C++ quantum-chemistry core and Python interfaces.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.