q734738781/scan-to-ts
skills/quantum_chemistry/scan-to-ts/SKILL.md
Use this skill for a bounded molecular reaction-coordinate workflow that starts from a relaxed scan, identifies a TS-side guess, and refines it with ORCA OptTS.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster scan-to-tsInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
Security Scan Results
3 of 9 scanners reported clean
Some scanners were skipped, did not run, or reported a non-clean status. Review each row below.
3
Scanners Passed
9
Scanners in report
Clean
TrivyContainer and dependency vulnerability scanner
95%
Clean
SemgrepStatic code analysis for vulnerabilities
95%
Clean
mcp-scan (Snyk)Model Context Protocol security validation
95%
Skipped
Snyk (dep)Open source security scanning
50%
Skipped
Socket.devSupply chain security analysis
50%
Skipped
VirusTotalMulti-engine malware detection
50%
Skipped
CrowdStrikeAdvanced threat intelligence
50%
Skipped
OSV-ScannerOpen Source Vulnerability database check
50%
Skipped
OWASP Dep-Check
50%
Last scanned: Jun 7, 2026, 5:17 AM78.2s1 file scanned
SKILL.md
- name:
- scan-to-ts
- description:
- Use this skill for a bounded molecular reaction-coordinate workflow that starts from a relaxed scan, identifies a TS-side guess, and refines it with ORCA OptTS.
scan-to-ts
Overview
Use this skill when the task is one scan-to-TS episode on a molecular reaction coordinate.
Quick Start
- Build the relaxed scan with
orca_scan_prepare. - Submit the scan stage with
remote_submissionorremote_submission_batchusingtask_name="orca_execute". - Inspect the returned profile and structures with
analyze_orca_results. - Promote one TS-side guess into
orca_optts_prepare. - Submit the OptTS refinement and summarize it again with
analyze_orca_results.
Allowed tools
orca_scan_prepareorca_optts_prepareremote_submissionremote_submission_batchanalyze_orca_results
Output Contract
Return:
- scan run directory
- OptTS run directory when launched
- ORCA summary path(s)
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