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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. > EXPORT CONT=1
  9.  
  10. >   export MOLCAS_MAXITER = 100
  11. >   Do   while
  12.  
  13.    &SEWARD
  14.     DoAnalytical
  15.    &ESPF
  16.     External = Tinker
  17.     lamorok
  18.    &RASSCF; spin=1; nActEl=12   0   0;   Inactive=76;   Ras2=12
  19.    JobIph; ciroot = 3 3 1; rlxroot = 2
  20.  
  21. > COPY $WorkDir/$Project.JobIph $InpDir
  22. > COPY $Project.JobIph $Project.JobOld
  23. > COPY $WorkDir/$Project.RunFile $InpDir
  24.  
  25.    &ALASKA
  26.    &SLAPAF
  27.     prfc
  28.     FindTS
  29.  TSConstraints
  30.     d1  =  Dihedral  C26 C27 C28 C29
  31.     d2  =  Dihedral  H46 C27 C28 C34
  32.  Values
  33.     d1 = -89.9 degrees
  34.     d2 = -89.9 degrees
  35.  End of TSConstraints
  36.     maxstep = 0.1
  37.     cartesian
  38.     rHidden = 10.0
  39.  
  40. > COPY $WorkDir/$Project.xyz $InpDir/$Project.Final.xyz
  41. > COPY $WorkDir/$Project.Espf.Data $InpDir
  42.  
  43. > EXPORT EST=00$CONT
  44. > If ( -FILE $Project.$EST )
  45. > COPY $WorkDir/$Project.$EST $InpDir
  46. > EndIf
  47.  
  48. > EXPORT EST=0$CONT
  49. > If ( -FILE $Project.$EST )
  50. > COPY $WorkDir/$Project.$EST $InpDir
  51. > EndIf
  52.  
  53. > EVAL CONT=$CONT+1
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