Exploring Conformer Search Workflows Using OpenBabel, Hierarchical Clustering, and Quantum Chemical Optimizations: A Workflow Study Including Oligothiophenes and Y6.

Key Points

• This research aims to develop reliable workflows for identifying conformers using various computational methods.
• Utilized OpenBabel for conformer search workflows.
• Applied hierarchical clustering to categorize conformers.
• Conducted DFT-based quantum chemical optimizations for refinement.
• Achieved effective conformer identification through combination of methods.
• Demonstrated the practicality of hierarchical clustering in reducing computational load.
• Validated the reliability of workflows with case studies on oligothiophenes.