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Dec 10th, 2018
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  1. > EXPORT MOLCAS_MOLDEN=ON
  2.  
  3. > COPY $InpDir/$Project.xyz $WorkDir
  4. > COPY $InpDir/$Project.key $WorkDir
  5. > COPY $InpDir/melacu63.prm $WorkDir
  6. > COPY $InpDir/$Project.JobIph $WorkDir
  7.  
  8. > FOREACH ITER in (1 .. 400)
  9.  
  10. > EXPORT CONT=1
  11.  
  12. &SEWARD
  13. DOANA
  14.  
  15. &ESPF
  16. External = Tinker
  17. lamorok
  18.  
  19. &RASSCF
  20. JobIph
  21. cirestart
  22. spin = 1
  23. nActEl = 12 0 0
  24. Ras2 = 12
  25. Inactive = 76
  26. CIroot = 2 2 1
  27. MDRLXR = 2
  28.  
  29. > COPY $WorkDir/$Project.JobIph $InpDir/$Project.JobIph.new
  30. > COPY $Project.JobIph $Project.JobOld
  31.  
  32. &surfacehop
  33. frand = 0.25
  34.  
  35. &MCLR
  36.  
  37. &ALASKA
  38.  
  39. &DYNAMIX
  40. VELVer
  41. DT = 41.322314
  42. VELO = 0
  43. THER = 0
  44. HOP = 1
  45.  
  46. > COPY $WorkDir/$Project.xyz $InpDir/$Project.Final.xyz
  47. > COPY $WorkDir/$Project.md.energies $InpDir/
  48. > COPY $WorkDir/$Project.md.xyz $InpDir/
  49.  
  50. > EXPORT EST=00$CONT
  51.  
  52. > If ( -FILE $Project.$EST )
  53. > COPY $WorkDir/$Project.$EST $InpDir
  54. > EndIf
  55.  
  56. > EVAL CONT=$CONT+1
  57. > EndDo
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