Draw natural bond orbitals (NBO, NLMO, NHO) from NBO's own orbital files
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评估
- 难度
- 5/5
- 预计耗时
- 一周以上
- 新手友好度
- 18/100
- Issue 类型
- 功能
- 描述清晰度
- 基本清楚
- 活跃度
- 活跃
- 技术栈
- c
调研方向
Start from the ORCA and Gaussian 16 Theory Details, where NBO is already requested, and check how the job's output is read back into the Builder's MO panel. The work is to add NBO's PLOT keyword, parse the AO basis and coefficient files, and map their AO order onto the existing MO surface code. Done means an NBO, NLMO or NHO orbital draws as a surface and its values match Multiwfn. Design decisions are still open, so raise them in the issue before writing code.
由索引模型根据 Issue 内容生成。
描述
Aim: after an ORCA or Gaussian 16 job with NBO, show the natural orbitals in the Builder's MO panel and draw them as surfaces, like MOs.
How
- ORCA and Gaussian 16 Theory Details already request NBO (NBO 6/7, the user's own licensed copy). Add NBO's
PLOTkeyword so NBO writes its orbital files next to the output (the AO basis and the NBO/NLMO/NHO coefficients in that basis, formats documented in the NBO manual). - Read them into orbital sets beside the MOs: NBOs, NLMOs, NHOs, each with NBO's label (BD, LP, BD*, CR, RY …, with the atoms) and occupancy.
- Draw a selected orbital with the existing MO surface code (the coefficients are in the same AO basis; the AO order must be mapped as for the code's own MOs).
Checks
- Multiwfn reads the same NBO files: orbital values at grid points and the occupancies must agree number for number.
- NBOView may be used privately for a visual check; no published comparison.
Licence: ECCE does not ship or run NBO itself; it reads files produced by the user's own licensed NBO run, as the NBO manual's documented formats allow for other programs. Before release, the NBO authors are informed of what ECCE does (the manual asks for contact about interfaces).
Planned for 9.2.0.
- 主要语言
- C
- 星标
- 10
- 派生
- 8
- 平均合并
- 21 分钟
- 30 天内合并 PR
- 1
环境准备
这个项目没有提供开发容器、Dockerfile 或贡献指南，环境需要你自己搭建：先看它的 README，通用步骤见我们的新手贡献指南。
从这里开始
- 先读完整个 Issue，再读项目的贡献指南。
- 在 Issue 下留言说明你要接手 —— 这能避免两个人做同样的事。
- Fork 仓库，在一个分支上完成修改。
- 提交 Pull Request，并在描述里引用这个 Issue 编号。
FriendsofECCE/ECCE 的其他 Issue
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难度 2/5 1-3 小时 新手友好度 70/100
FriendsofECCE/ECCE#336 · 1 条评论 ·
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难度 4/5 3-5 天 新手友好度 25/100
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Basis Set Tool: periodic table cut off on the right; elements 110-118 still have placeholder names未关闭
难度 4/5 3-5 天 新手友好度 40/100
FriendsofECCE/ECCE#337 ·
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难度 5/5 一周以上 新手友好度 8/100
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