1. EGEE-II INFSO-RI-031688 Enabling Grids for E-sciencE www.eu-egee.org EGEE and gLite are registered trademarks 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 11th May 2007

2. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 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

3. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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

4. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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 )

5. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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...

6. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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

7. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 7 Becaming a user

8. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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

9. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 9 H—CN CN—H Chemical reactions... a process that results interconversion of molecules

10. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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

11. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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) Reaction path substrate(s) product(s) Transition State (TS) Energy

12. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 12 Chemical reactions Energy substrate(s) product(s) A+B C D Intermediate product TS1 TS2 E(TS1) > E(TS2) Reaction path

13. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 13 Chemical reactions Energy Possible reaction paths; More intermediate products Reaction path

14. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 14 Chemical reactions Main problem – TS determination

15. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 15 Chemical reactions Main problem – TS determination

16. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 16 Chemical reactions Main problem – TS determination

17. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 17 Chemical reactions Main problem – TS determination E ‘reaction coordinate’

18. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 18 Chemical reactions Main problem – TS determination ‘reaction coordinate’ E

19. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 19 Chemical reactions TS verification – vibrational analysis – one imaginary frequency! i1203 cm -1

20. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 20 Sample calculations N 2 O braking on oxide surfaces – possible mechanisms Electron transfer 6. (O - )--X + --(O - ) X + O 2 1. N 2 O + X 2. N 2 O (s) + X  X + --N 2 O - 4. X + --N 2 O -  X + --(O - ) + N 2 5. (O - )--X + --(O - ) e - transfer

21. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 21 Sample calculations N 2 O braking on oxide surfaces – possible mechanisms An Oxygen transfer 1. N 2 O (g)  N 2 O (s) 2. N 2 O (s) + X  X--O--N 2 4. O-X-O 5. O--O-X6. X + O 2 4. X-O

22. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 22 Sample calculations Vacuum Oxide slab Adsorbed N 2 O Slab construction Oxide slab Matrix generation

23. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 23 Sample calculations Reaction paths:

24. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 Mariusz Sterzel EGEE User Forum Manchester May 11th 2007 24 Sample calculations Reaction paths:

25. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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...

26. Enabling Grids for E-sciencE EGEE-II INFSO-RI-031688 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