Discussion Overview
The discussion revolves around issues related to running ab initio calculations on molecules with lone pairs and the representation of coordination bonding in Hyperchem 8.0, a molecular modeling software. Participants seek clarification on software functionality and compatibility.
Discussion Character
- Technical explanation
- Debate/contested
Main Points Raised
- One participant questions the possibility of running ab initio calculations on molecules with lone pairs, citing an error message related to the basis file and atomic number.
- Another participant inquires about the capability of Hyperchem to show coordination bonding.
- A participant expresses unfamiliarity with Hyperchem and compares it to SPARC, seeking clarification on similarities.
- Another participant mentions the potential expertise of a user named Gokul in relation to inorganic chemistry and suggests checking other forums for additional insights.
Areas of Agreement / Disagreement
There is no consensus on the functionality of Hyperchem regarding the discussed issues, and multiple viewpoints regarding the software's capabilities and user familiarity remain unresolved.
Contextual Notes
Participants have not provided detailed definitions or explanations of the error encountered, nor have they clarified the specific functionalities of Hyperchem related to lone pairs and coordination bonding.
Who May Find This Useful
Users of Hyperchem, researchers in computational chemistry, and individuals interested in molecular modeling software may find this discussion relevant.