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May 22nd, 2018
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  1. >> export MOLCAS_MOLDEN=ON
  2.  
  3. &Gateway
  4. coord = 11t-methyl-s0096_MCPDFT.xyz
  5. Group = NoSym
  6. Basis = TZVP
  7. RICD
  8. &Seward
  9. Title = IsoRh optimization
  10. DOANA
  11. &scf
  12. charge=+1
  13. &rasscf
  14. nactel = 10 0 0
  15. inactive = 77
  16. ras2 = 10
  17. ciroot = 3 3 1
  18.  
  19. > COPY $Project.JobIph $HomeDir/$Project.JobIph
  20.  
  21. &RASSI
  22. nrof jobiphs
  23. 1 3
  24. 1 2 3
  25.  
  26. &MCPDFT
  27. KSDFT=TPBE
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