q734738781/nebts-and-irc
skills/quantum_chemistry/nebts-and-irc/SKILL.md
Use this skill for bounded molecular NEB-TS and IRC workflows in ORCA when the task already has explicit reactant/product or TS-side starting structures.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster nebts-and-ircInstall 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, 5:18 AM142.7s1 file scanned
SKILL.md
- name:
- nebts-and-irc
- description:
- Use this skill for bounded molecular NEB-TS and IRC workflows in ORCA when the task already has explicit reactant/product or TS-side starting structures.
nebts-and-irc
Overview
Use this skill when the task is one ORCA pathway-validation episode rooted in explicit endpoints or a TS guess.
Quick Start
- Use
orca_nebts_preparewhen reactant and product endpoints are available. - Submit with
remote_submissionorremote_submission_batchusingtask_name="orca_execute". - Use
analyze_orca_resultsto check whether the NEB-TS stage produced an acceptable TS candidate. - Use
orca_irc_prepareon the accepted TS structure when the task needs forward/backward path validation. - Submit the IRC stage and summarize it again with
analyze_orca_results.
Allowed tools
orca_nebts_prepareorca_irc_prepareremote_submissionremote_submission_batchanalyze_orca_results
Output Contract
Return:
- NEB-TS run directory
- IRC run directory when launched
- ORCA summary path(s)
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