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Application of Gaussian package to chemical reaction studies

Application of Gaussian package to chemical reaction studies. M. Sterzel 1 T. Szepieniec 1 , W. Piskorz 2 , F. Zawada 2 1 ACC CYFRONET AGH 2 Depatment of Chemistry, Jagiellonian University EGEE User Forum, Manchester 1 1 th May 2007. Outlook. Aim of this talk

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Application of Gaussian package to chemical reaction studies

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  1. Application of Gaussian package to chemical reaction studies M. Sterzel1 T. Szepieniec1, W. Piskorz2, F. Zawada2 1ACC CYFRONET AGH 2Depatment of Chemistry, Jagiellonian University EGEE User Forum, Manchester 11th May 2007

  2. Outlook • Aim of this talk • To demonstrate Grid application to chemical reaction studies • Parts of the talk topics • Commercial Software on the Grid • Gaussian VO • Chemical reaction – basics • Sample calculations • Final Remarks Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  3. Commercial Software • Commercial Software – why bother about it? • Used by majority of scientists to conduct research • Faster implementation of new computational methods • Better user support • More frequent bug fixes • Why Gausian? • Large number of computational methods implemented • One of the first ab-initio codes • The most popular among communities • User friendly • Available on many platforms along with GUI Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  4. Gaussian VO • Invented and operated by ACC CYFRONET • All license issues confirmed with Gaussian Inc, • Open for every EGEE user • Any compuing centre with proper Gaussian license may support it (4 supporting centres, another 3 in the line) • 20 users since the start in September 2006 • VO manager – Mariusz Sterzel (m.sterzel@cyfronet.pl) Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  5. Gaussian VO – participation As a user: • Register at: https://voms.cyf-kr.edu.pl:8443/vo/gaussian/vomrs • Accept Gaussian VO license requirements • Wait for VOMRS admin acceptance • voms-proxy-init --vo gaussian and you are ready to use the program... Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  6. Gaussian VO – participation As a user: • Register at: https://voms.cyf-kr.edu.pl:8443/vo/gaussian/vomrs • Accept Gaussian VO license requirements • Wait for VOMRS admin acceptance • voms-proxy-init --vo gaussian and you are ready to use the program... As a participating centre: • Just sent an e-mail concerning participation to VO manager • After confirmation of the license status at your centre with Gaussian Inc, detailed informations concerning set-up will be sent back to you Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  7. Becaming a user Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  8. Future work • Web portal with a plug-in for Gaussian • Parallel version of the code • Integration with other chemical packages Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  9. Chemical reactions ... a process that results interconversion of molecules H—CN CN—H Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  10. Chemical reactions Points of interest: • Structure of substrates and products • Structure of active complex at TS • Reaction path Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  11. Chemical reactions Points of interest: • Structure of substrates and products • Structure of active complex at TS • Reaction path(s) Transition State (TS) Energy Reaction path substrate(s) product(s) Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  12. Chemical reactions Energy TS1 TS2 C A+B D Intermediate product substrate(s) product(s) E(TS1) > E(TS2) Reaction path Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  13. Chemical reactions Energy Possible reaction paths; More intermediate products Reaction path Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  14. Chemical reactions Main problem – TS determination Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  15. Chemical reactions Main problem – TS determination Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  16. Chemical reactions Main problem – TS determination Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  17. E Chemical reactions Main problem – TS determination ‘reaction coordinate’ Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  18. E Chemical reactions Main problem – TS determination ‘reaction coordinate’ Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  19. Chemical reactions TS verification – vibrational analysis – one imaginary frequency! i1203 cm-1 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  20. Sample calculations N2O braking on oxide surfaces – possible mechanisms • Electron transfer e- transfer 2. N2O(s) + X  X+--N2O- 1. N2O+ X 5. (O-)--X+--(O-) 4. X+--N2O- X+--(O-) + N2 6. (O-)--X+--(O-) X + O2 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  21. 1. N2O(g) N2O(s) 2. N2O(s) + X  X--O--N2 4. X-O 4. O-X-O 5. O--O-X 6. X + O2 Sample calculations N2O braking on oxide surfaces – possible mechanisms • An Oxygen transfer Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  22. Matrix generation Sample calculations Slab construction Oxide slab Vacuum Adsorbed N2O Oxide slab Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  23. Sample calculations • Reaction paths: Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  24. Sample calculations • Reaction paths: Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  25. Sample calculations Computational details: • Gaussian 03 D.01 • BP86 functional • Basis set of double-ζ quality Timings: • CPU time for SP calculation – approx 7 hours • 15 paths – 10-50 energy points on each path • In total about 250 energy poits calcutated Work still in progress... Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

  26. Summary • Chemical reaction studies require huge computational resources • Data point on energy surfaces are collected separately • With a little of work the whole process can be automated Mariusz Sterzel EGEE User Forum Manchester May 11th 2007

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